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A. U. J. Lode, O. E. Alon, A. Bhowmik, M. Büttner, L. S. Cederbaum, R. Chitra, S. Dutta, D. Jaksch, H. Kessler, C. Lévêque, R. Lin, P. Molignini, L. Papariello, M. C. Tsatsos and J. Xiang
in: High Performance Computing in Science and Engineering '22, ed. W. E. Nagel and D. H. Kröner and M. M. Resch, Springer International Publishing, (2024)
Correlations, Shapes, and Fragmentations of Ultracold Matter
S. Sasmal. M. Schröder and O. Vendrell
J. Chem. Phys. 160 (2024), 064109
Compact sum−of−products form of the molecular electronic Hamiltonian based on canonical polyadic decomposition
J. Hofierka and L. S. Cederbaum
Phys. Rev. A 109 (2024), 052812
Core−hole jumping between heavy atoms enabled by retardation
C. Fábri, A. Csehi, G. J. Halász, L. S. Cederbaum and A. Vibók
AVS Quantum Sci. 6 (2024), 023501
Classical and quantum light−induced non−adiabaticity in molecular systems
C. Fábri, G. J. Halász, L. S. Cederbaum and A. Vibók
J. Phys. Chem. Lett. 15 (2024), 4655
Impact of Cavity on Molecular Ionization Spectra
Y. Chen, I. Baldea, Y. Yu, Z. Liang, M.−D. Li, E. Koren and Z. Xie
Langmuir 40 (2024), 4410
CP−AFM Molecular Tunnel Junctions with Alkyl Backbones Anchored Using Alkynyl and Thiol Groups: Microscopically Different despite Phenomenological Similarity
L. S. Cederbaum and A. I. Kuleff
J. Chem. Phys 160 (2024), 064306
An ensemble of excited molecules collectively emits multiple−frequency real and virtual photons
I. Baldea
Phys. Chem. Chem. Phys. 26 (2024), 8724
Gaining Insight into Molecular Tunnel Junctions with a Pocket Calculator without I−V Data Fitting. Five−Thirds Protocol
I. Baldea
Phys. Chem. Chem. Phys 26 (2024), 7230
Comment on `A single level tunneling model for molecular junctions: evaluating the simulation methods' by Opodi et al.
I. Baldea
Phys. Chem. Chem. Phys. 26 (2024), 6540
Can Tunneling Yield a Current in Molecular Junctions so Strongly Temperature Dependent to Challenge a Hopping Mechanism? General Analytical Formulas that Answer This Question Positively
I. Baldea, Y. Chen, M. Zhang, N. Xin, Y. Feng, J. Feng, C. Jia, X. Guo and Z. Xie
J. Phys. Chem. Lett. 15 (2024), 3267
Breakdown of Ohm's Law in Molecular Junctions with Electrodes of Single−Layer Graphene
I. Baldea
J. Phys. Chem. Lett. 15 (2024), 2916
Dichotomy between Level Broadening and Level Coupling to Electrodes in Large Area EGaIn Molecular Junctions
I. Baldea
Adv. Theory Simul. 7 (2024), 2301123
Antioxidant Activity via Free Radical Scavenging of Pitavastatin and Its Hydroxylated Derivatives: A Quantum Chemical Attempt Aiming to Assist Drug Development
A. U. J. Lode, O. E. Alon, J. Arnold, A. Bhowmik, M. Büttner, L. S. Cederbaum, B. Chatterjee, R. Chitra, S. Dutta, C. Georges, A. Hemmerich, H. Keßler, J. Klinder, C. Lévêque, R. Lin, P. Molignini, F. Schäfer, J. Schmiedmayer and M. Žonda
in: High Performance Computing in Science and Engineering '21, ed. W. E. Nagel and D. H. Kröner and M. M. Resch, Springer International Publishing, (2023)
Quantum simulators, phase transitions, resonant tunneling, and variances: A many−body perspective
A. D. Skitnevskaya, K. Gokhberg, A. B. Trofimov, E. K. Grigoricheva, A. I. Kuleff and L. S. Cederbaum
J. Phys. Chem. Lett. 14 (2023), 1418
Two−Sided Impact of Water on the Relaxation of Inner−Valence Vacancies of Biologically Relevant Molecules
L. Shi, M. Schröder, H.−D. Meyer, D. Pelaez, A. M. Wodtke, K. Golibrzuch, A.−M. Schönemann, A. Kandratsenka and F. Gatti
J. Chem. Phys. 159 (2023), 194102
Quantum and classical molecular dynamics for H atom scattering from graphene
B. Nikoobakht and H. Köppel
Phys. Chem. Chem. Phys. 25 (2023), 19470
Photodissociation dynamics and UV absorption spectrum of acetone oxide (CH₃)₂COO
B. Nikoobakht and H. Köppel
Chem. Phys. Lett. 833 (2023), 140943
Conformational dependence of the UV absorption spectrum of CH3CH2CHOO following excitation to the B¹A' state
M. F. S. J. Menger and H. Köppel
J. Phys. Chem. A 127 (2023), 8501
On the Fluorescence Properties and Nonradiative Transitions in Medium−Sized All−Trans Polyenes
D. Mendive−Tapia, H.−D. Meyer and O. Vendrell
J. Chem. Theory. Comput. 19 (2023), 1144
Optimal mode combinations in the Multiconfiguration Time−Dependent Hartree method through multivariate statistics: Factor analysis and hierarchical clustering
S.−J. Hou, Y.−F. Yang, Z.−H. Cui and L. S. Cederbaum
Chem. Sci. 14 (2023), 7230
Can anions possess bound doubly−excited electronic states?
V. D. Hannibal, M. F. S. J. Menger and H. Köppel
J. Phys. C (2023), in press
Multi−state vibronic dynamics of the benzene cation: Combined multi−mode Jahn−Teller and Pseudo Jahn−Teller Effects
J. Fedyk, K. Gokhberg, T. Miteva, L. S. Cederbaum and A. I. Kuleff
Phys. Rev. A 107 (2023), 023109
Interference effects in the photoelectron spectrum of the NeKr dimer and vibrationally selected interatomic Coulombic decay
L. S. Cederbaum and J. Fedyk
Commun. Phys. 6 (2023), 111
Activating cavity by electrons
I. Baldea
Phys. Chem. Chem. Phys. 25 (2023), 19750
Can room temperature data for tunneling molecular junctions be analyzed within a theoretical framework assuming zero temperature?
O. E. Alon and L. S. Cederbaum
J. Phys.: Conf. Ser. 2494 (2023), 012014
Fragmentation of a trapped bosonic mixture
Y.−F. Yang and L. S. Cederbaum
Front. Chem. 10 (2022), 813563
On the Endocircular Li@C16 System
Y.−F. Yang and L. S. Cederbaum
Chem. Phys. Lett. 799 (2022), 139554
Storing and releasing Mg by C₁₂ carbon ring
A. B. Trofimov, A. D. Skitnevskaya, E. K. Grigoricheva, E. V. Gromov and H. Köppel
J. Chem. Phys. 157 (2022), 174309
Vibronic coupling in the ground and excited states of the imidazole radical cation
M. Schröder, F. Gatti, D. Lauvergnat, H.−D. Meyer and O. Vendrell
Nat. Comm. 13 (2022), 6170
The coupling of the hydrated proton to its first solvation shell
B. Nikoobakht, R. Hakim, M. F. S. J. Menger and H. Köppel
Mol. Phys. 120 (2022), e2132186
On the UV spectroscopy and photodynamics of octatetraene
B. Nikoobakht and H. Köppel
Phys. Chem. Chem. Phys. 24 (2022), 12433
Correlated quantum treatment of the photodissociation dynamics of formaldehyde oxide CH₂OO
N. Moiseyev, O. Vendrell, L. S. Cederbaum and M. Šindelka
Phys. Rev. A 106 (2022), L051101
Polariton entering a continuum: Giant diffuse polaritonic resonance
H. R. Larsson, M. Schröder, R. Beckmann, F. Brieuc, C. Schran, D. Marx and O. Vendrell
Chem. Sci. 13 (2022), 11119
State−resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak
S. Han, M. Schröder, F. Gatti, H.−D. Meyer, D. Lauvergnat, D. R. Yarkony and H. Guo
J. Chem. Theory Comput. 18 (2022), 4627
Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time−Dependent Hartree Treatments of High−Dimensional Nonadiabatic Photodissociation Dynamics
C. Fábri, G. J. Halász, L. S. Cederbaum and Á. Vibók
Chem. Commun. 58 (2022), 12612
Radiative emission of polaritons controlled by light−induced geometric phase
L. S. Cederbaum
J. Chem. Phys. 156 (2022), 184102
Cooperative molecular structure in polaritonic and dark states
R. Cabrera−Trujillo, O. Vendrell and L. S. Cederbaum
Phys. Rev. A 105 (2022), 053104
Dipole−induced processes in HeH⁺ produced by an excited Li(2p) neighbor: From charge transfer to virtual photon dissociation, and formation of LiH and LiHe
I. Bâldea
Molecules 27 (2022), 8092
Two Theorems and Important Insight on How the Preferred Mechanism of Free Radical Scavenging Cannot Be Settled. Comment on Pandithavidana, D.R.; Jayawardana, S.B. Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights. Molecules 2019, 24, 1646
I Bâldea
Chinese Phys. B 31 (2022), 123101
Chemical bonding in representative astrophysically relevant neutral, cation, and anion HC_nH chains
I. Baldea
Molecules 27 (2022), 5036
Why Ortho− and Para−Hydroxy Metabolites Can Scavenge Free Radicals That the Parent Atorvastatin Cannot? Important Pharmacologic Insight from Quantum Chemistry
I. Baldea
Molecules 27 (2022), 3100
HC_nH⁻ Anion Chains with n 8 are Nonlinear and Their Permanent Dipole Makes Them Potential Candidates for Astronomical Observation
I. Baldea
Adv. Theory Simul. 5 (2022), 2200244
Comprehensive Quantum Chemical Characterization of the Astrochemically Relevant HCnH Chain Family: An Attempt to Aid Astronomical Observations
I. Baldea
Adv. Theory Simul. 5 (2022), 2200158
Exact Analytic Formula for Conductance Predicting a Tunable Sommerfeld–Arrhenius Thermal Transition within a Single−Step Tunneling Mechanism in Molecular Junctions Subject to Mechanical Stretching
I. Baldea
Adv. Theory Simul. 5 (2022), 2200077
Are Asymmetric SAM−Induced Work Function Modifications Relevant for Real Molecular Rectifiers?
I. Baldea
Int. J. Mol. Sci. 23 (2022), 14985
Estimating the Number of Molecules in Molecular Junctions Merely Based on the Low Bias Tunneling Conductance at Variable Temperature
I. Baldea
Comp. Theor. Chem 1217 (2022), 113898
Critical analysis of radical scavenging properties of atorvastatin in methanol recently estimated via density functional theory
O. E. Alon and L. S. Cederbaum
J. Phys.: Conf. Ser. 2249 (2022), 012011
Effects beyond center−of−mass separability in a trapped bosonic mixture: Exact results
A. U. J. Lode, O. E. Alon, M. A. Bastarrachea−Magnani, A. Bhowmik, A. Buchleitner, L. S. Cederbaum, R. Chitra, E. Fasshauer, L. de Forges de Parny, S. K. Haldar, C. Lévêque, R. Lin, L. B. Madsen, P. Molignini, L. Papariello, F. Schäfer, A. I. Streltsov, M. C. Tsatsos and S. E. Weiner
in: High Performance Computing in Science and Engineering '20, ed. W. E. Nagel and D. H. Kröner and M. M. Resch, Springer International Publishing, (2021)
MCTDH−X: The Multiconfigurational Time−Dependent Hartree Method for Indistinguishable Particles High−Performance Computation Project
Y.−F. Yang and L. S. Cederbaum
Angew. Chem. Int. Ed. 60 (2021), 16649
Endocircular Li Carbon Rings
Y.−F. Yang and L. S. Cederbaum
Phys. Chem. Chem. Phys. 23 (2021), 11837
Caged−electron states and split−electron states in the endohedral alkali C₆₀
Z. Xie, I. Baldea, Q. Nguyen and C. D. Frisbie
Nanoscale 13 (2021), 16755
Quantitative Analysis of Weak Current Rectification in Molecular Tunnel Junctions Subject to Mechanical Deformation Reveals Two Different Rectification Mechanisms for Oligophenylene Thiols versus Alkane Thiols
H. Wang and H.−D. Meyer
J. Phys. Chem. A 125 (2021), 3077
Importance of Appropriately Regularizing the ML−MCTDH Equations of Motion
B. Nikoobakht and H. Köppel
Mol. Phys. 119 (2021), e1958019
UV absorption spectrum and photodissociation dynamics of CH2OO following excitation to the B1A' state
N. Ng, S. Wenderoth, R. Reddy Seelam, E. Rabani, H.−D. Meyer, M. Thoss and M. Kolodrubetz
Phys. Rev. B 103 (2021), 134201
Localization dynamics in a centrally coupled system
A. Molle, A. Dubois, J. Gorfinkiel, L. S. Cederbaum and N. Sisourat
Phys. Rev. A 104 (2021), 022828
Electron attachment to a proton in water by interatomic Coulombic electron capture: An R−matrix study
A. Molle, A. Dubois, J. D. Gorfinkiel, L. S. Cederbaum and N. Sisourat
Phys. Rev. A 103 (2021), 012808
Fano interferences in environment−enabled electron capture
Q. Meng, M. Schröder and H.−D. Meyer
J. Chem. Theory Comput. 17 (2021), 2702
High−Dimensional Quantum Dynamics Study on Excitation−Specific Surface Scattering Including Lattice Effects of a Five−Atom Surface Cell
S. Mainali, F. Gatti, D. Iouchtchenko, P.−N. Roy and H.−D. Meyer
J. Chem. Phys. 154 (2021), 174106
Comparison of the multi−layer multi−configuration time−dependent Hartree (ML−MCTDH) method and the density matrix renormalization group (DMRG) for ground state properties of linear rotor chains
A.U. Lode, O.E. Alon, L.S. Cederbaum, B. Chakrabarti, B. Chatterjee, R. Chitra, A. Gammal, S.K. Haldar, M.L. Lekala, C. Lévêque, R. Lin, P. Molignini, L. Papariello, and M.C. Tsatsos
in: High Performance Computing in Science and Engineering '19, ed. W. E. Nagel and D. H. Kröner and M. M. Resch, Springer International Publishing, (2021)
Crystallization, Fermionization, and Cavity−Induced Phase Transitions of Bose−Einstein Condensates
A. Hans, P. Schmidt, C. Küstner−Wetekam, F. Trinter, S. Deinert, D. Bloß, J. H. Viehmann, R. Schaf, M. Gerstel, C. M. Saak, J. Buck, S. Klumpp, G. Hartmann, L. S. Cederbaum, N. V. Kryzhevoi and A. Knie
J. Phys. Chem. Lett. 12 (2021), 7146
Suppression of X‑ray−Induced Radiation Damage to Biomolecules in Aqueous Environments by Immediate Intermolecular Decay of Inner−Shell Vacancies
K. Gokhberg, A. I. Kuleff and L.S. Cederbaum
in: Molecular Spectroscopy and Quantum Dynamics, ed. R. Marquardt and M. Quack, Elsevier, (2021)
Electronic decay cascades in chemical environment
A. Ghosh, L. S. Cederbaum and K. Gokhberg
Chem. Sci. 12 (2021), 9379
Signature of the neighbor's quantum nuclear dynamics in the electron transfer mediated decay spectra
J. Fedyk, K. Gokhberg and L. S. Cederbaum
Phys. Rev. A 103 (2021), 022816
Theory of double ionization of a neighboring molecule by interatomic Coulombic decay
C. Fábri, G. J. Halász, L. S. Cederbaum and A. Vibók
Chem. Sci., 12 (2021), 1251
Born−Oppenheimer approximation in optical cavities: from success to breakdown
C. Fábri, G. J. Halász, L. S. Cederbaum and A. Vibók
J. Chem. Phys. 154 (2021), 124308
Signatures of light−induced nonadiabaticity in the field−dressed vibronic spectrum of formaldehyde
L. S. Cederbaum
J. Chem. Phys. Lett. 12 (2021), 6056
Polaritonic States of Matter in a Rotating Cavity
L. S. Cederbaum and A. I. Kuleff
Nat. Commun. 12 (2021), 4083
Impact of cavity on interatomic Coulombic decay
R. Cabrera−Trujillo
Phys. Rev. A 103 (2021), 032812
Analytical expression for the electronic stopping cross section of atomic gas targets for hydrogen projectiles
I. Baldea
Adv. Theory Simul. 4 (2021), 2000225
What Can We Learn from the Time Evolution of COVID−19 Epidemic in Slovenia?
I. Baldea
Phys. Rev. B, 103 (2021), 195408
Why asymmetric molecular coupling to electrodes cannot be at work in real molecular rectifiers
I. Baldea
Appl. Surf. Sci. Adv. 5 (2021), 100094
Self−assembled monolayers of oligophenylenes stiffer than steel and silicon, possibly even stiffer than Si3N4
Y.−F. Yang and L. S. Cederbaum
J. Chem. Phys. 152 (2020), 244307
Bound states and symmetry breaking of the ring C₂₀^– anion
A. B. Trofimov, A. D. Skitnevskaya, E. K. Grigoricheva, E. V. Gromov and H. Köppel
J. Chem. Phys. 153 (2020), 164307
Vibronic coupling in the ground and excited states of the pyridine radical cation
M. Schröder
J. Chem. Phys. 152 (2020), 024108
Transforming high−dimensional potential energy surfaces into a canonical polyadic decomposition using Monte Carlo methods
D. Mendive−Tapia and H.−D. Meyer
J. Chem. Phys. 153 (2020), 234114
Regularizing the MCTDH equations of motion through an optimal choice on−the−fly (i.e. spawning) of unoccupied single−particle functions
A. Landau, A. Ben−Asher, K. Gokhberg, L. S. Cederbaum and N. Moiseyev
J. Chem. Phys. 152 (2020), 184303
Ab initio complex potential energy curves of the He* (1s2p 1P)−Li dimer
D. Koulentianos, A. E. A. Fouda, S. H. Southworth, J. D. Bozek, J. Küpper, R. Santra, N. V. Kryzhevoi, L. S. Cederbaum, C. Bostedt, M. Messerschmidt, N. Berrah, L. Fang, B. Murphy, T. Osipov, J. P. Cryan, J. Glownia, S. Ghimire, P. J. Ho, B. Krässig, D. Ray, Y. Li, E. P. Kanter, L. Young and G. Doumy
J. Phys. B 53 (2020), 244005
High intensity x−ray interaction with a model bio−molecule system: double−core−hole states and fragmentation of formamide
T. Jahnke, U. Hergenhahn, B. Winter, R. Dörner, U. Frühling, P. V. Demekhin, K. Gokhberg, L. S. Cederbaum, A. Ehresmann, A. Knie and A. Dreuw
Chem. Rev. 120 (2020), 11295
Interatomic and Intermolecular Coulombic Decay
G. Jabbari, K. Gokhberg and L. S. Cederbaum
Chem. Phys. Lett. 754 (2020), 137571
Competition between interatomic Coulombic decay and autoionization of doubly−excited atoms
A. Hans, C. Küstner−Wetekam, P. Schmidt, C. Ozga, X. Holzapfel, H. Otto, C. Zindel, C. Richter, L. S. Cederbaum, A. Ehresmann, U. Hergenhahn, N. V. Kryzhevoi and A. Knie
Phys. Rev. Research 2 (2020), 012022
Core−level interatomic Coulombic decay in van der Waals clusters
S. Goswami, Aiswarya M. P. and H. Köppel
Mol. Phys. 118 (2020), e1762011
A quantum dynamical investigation of the excitation transfer in two doubly hydrogen−bonded molecular dimers
C. Fábri, B. Lasorne, G. J. Hálasz, L. S. Cederbaum and A. Vibók
J. Chem. Phys. 153 (2020), 234302
Quantum light−induced nonadiabatic phenomena in the absorption spectrum of formaldehyde: Full− and reduceddimensionality studies
C. Fábri, B. Lasorne, G. Haláz, L. S. Cederbaum and A. Vibók
J. Phys. Chem. Lett. 11 (2020), 5324
Striking Generic Impact of Light−Induced Non−Adiabaticity in Polyatomic Molecules
L. S. Cederbaum
J. Phys. Chem. Lett. 11 (2020), 8964
Fragmentation of Molecules by Virtual Photons from Remote Neighbors
R. Cabrera−Trujillo, O. Vendrell and L. S. Cederbaum
Phys. Rev. A 102 (2020), 032820
Interatomic Coulombic decay of a Li dimer in a coupled electron and nuclear dynamics approach
D. Bossion, S. Ndengue, H.−D. Meyer, F. Gatti and Y. Scrbano
J. Chem. Phys. 153 (2020), 081102
Theoretical investigation of the H + H chemical reaction for astrophysical applications: A state−to−state quasi−classical study
A. Ben−Asher, A. Landau, L. S. Cederbaum and N. Moiseyev
J. Phys. Chem. Lett. 11 (2020), 6600
Quantum Effects Dominating the Interatomic Coulombic Decay of an Extreme System
I. Baldea
ACS Earth Space Chem. 4 (2020), 434
Extensive Quantum Chemistry Study of Neutral and Charged C₄N Chains
I. Baldea
Mon. Not. R. Astron. Soc. 498 (2020), 4316
Profiling Astrophysically Relevant MgC₄H Chain. An Attempt to Aid Astronomical Observations
I. Baldea
Mon. Not. R. Astron. Soc. 493 (2020), 2506
Profiling C₄N Radicals of Astrophysical Interest
I. Baldea
Adv. Theory Simul. 3 (2020), 2000132
Suppression of Groups Intermingling as Appealing Option For Flattening and Delaying the Epidemiologic Curve While Allowing Economic and Social Life at Bearable Level During COVID−19 Pandemic
I. Baldea
Langmuir 36 (2020), 1329
Evidence That Molecules in Molecular Junctions May Not Be Subject to the Entire External Perturbation Applied to Electrodes
O.E. Alon, V.S. Bagnato, R. Beinke, S .Basu, L.S. Cederbaum, B. Chakrabarti, B Chatterjee, R. Chitra, F.S. Diorico, S. Dutta, L. Exl, A. Gammal, S.K. Haldar, S. Klaiman, C. Lévêque, R. Lin, N.J. Mauser, P. Molignini, L. Papariello, R. Roy, K. Sakmann, A.I. Streltsov, G.D. Telles, M.C. Tsatsos, R. Wu and A.U.J. Lode
in: High Performance Computing in Science and Engineering '18, ed. W. E. Nagel and D. H. Kröner and M. M. Resch, Springer International Publishing, (2019)
Exploring many−body physics with Bose−Einstein condensates
D. You, Y. Li, T. Ono, T. Gaumnitz, M. Schöffler, S. Grundmann, S.−I. Wada, P Carpeggiani, W. Q. Xu, X. J. Liu, S. Owada, K. Tono, T. Togashi, M Yabashi, N. V. Kryzhevoi, K. Gokhberg, A. I. Kuleff, L. S. Cederbaum, K. Ueda and K. Nagaya
J. Chem. Phys., 151 (2019), 184305
Electron spectroscopic study of nanoplasma formation triggered by intense soft x−ray pulses
Y.−F. Yang, E. V. Gromov and L. S. Cederbaum
J. Phys. Chem. Lett., 10 (2019), 7617
Caged−electron states in endohedral Li fullerenes
Y.−F. Yang, E. V. Gromov and L. S. Cederbaum
J. Chem. Phys., 151 (2019), 114306
Charge separated states of endohedral fullerene Li@C₂₀
Z. Xie, I. Baldea, G. Haugstad and C. D. Frisbie
J. Am. Chem. Soc. 141 (2019), 497
Mechanical Deformation Distinguishes Tunneling Pathways in Molecular Junctions
Z. Xie, I. Baldea and C. D. Frisbie
J. Am. Chem. Soc. 141 (2019), 3670
Determination of Energy Level Alignment in Molecular Tunnel Junctions by Transport and Spectroscopy: Self−Consistency for the Case of Oligophenylene Thiols and Dithiols on Ag, Au, and Pt Electrodes
Z. Xie, I. Baldea and C. D. Frisbie
J. Am. Chem. Soc. 141 (2019), 18182
Energy Level Alignment in Molecular Tunnel Junctions by Transport and Spectroscopy: Self−Consistency for the Case of Alkyl Thiols and Dithiols on Ag, Au, and Pt Electrodes
G. Schmid, K. Schnorr, S. Augustin, S. Meister, H. Lindenblatt, F. Trost, Y. Liu, T. Miteva, M. Gisselbrecht, S. Düsterer, H. Redlin, R. Treusch, K. Gokhberg, A. I. Kuleff, L. S. Cederbaum, C. D. Schröter, T. Pfeifer and R. Moshammer
J. Chem. Phys., 151 (2019), 084314
Tracing charge transfer in argon dimers by XUV−pump IR−probe experiments at FLASH
S. Scheit, S. Goswami, H.−D. Meyer and H. Köppel
Comp. Theor. Chem. 1150 (2019), 71
Fully quantal treatment of nonadiabatic molecular photodynamics: General considerations and application to the benzene cation
B. Nikoobakht, A. Dreuw and H. Köppel
J. Chem. Phys. 151 (2019), 104105
Excited state dynamics of the s−trans−1,3−butadiene cation: An ab initio quantum dynamical analysis
F. Köhler, K. Keiler, S. I. Mistakidis, H.−D. Meyer and P. Schmelcher
J. Chem. Phys. 151 (2019), 054108
Dynamical pruning of the non−equilibrium quantum dynamics of trapped ultracold bosons
S. Goswami, S. Kopec and H. Köppel
J. Phys. Chem. A 123 (2019), 5491
Vibronic Coupling and Excitation Transfer in Hydrogen−Bonded Molecular Dimers: A Quantum Dynamical Analysis
A. Ghosh, L. S. Cederbaum and K. Gokhberg
J. Chem. Phys., 150 (2019), 164309
Electron transfer mediated decay in HeLi2 cluster: Potential energy surfaces and decay widths
H. Fukuzawa, T. Takanashi, E. Kukk, K. Motomura, S.−i. Wada, K. Nagaya, Y. Ito, T. Nishiyama, C. Nicolas, Y. Kumagai, D. Iablonskyi, S. Mondal, T. Tachibana, D. You, S. Yamada, Y. Sakakibara, K. Asa, Y. Sato, T. Sakai, K. Matsunami, T. Umemoto, K. Kariyazono, S. Kajimoto, H. Sotome, P. Johnsson, M. S. Schöffler, G. Kastirke, K. Kooser, X.−J. Liu, T. Asavei, L. Neagu, S. Molodtsov, K. Ochiai, M. Kanno, K. Yamazaki, S. Owada, K. Ogawa, T. Katayama, T. Togashi, K. Tono, M. Yabashi, A. Ghosh, K. Gokhberg, L. S. Cederbaum, A. I. Kuleff, H. Fukumura, N. Kishimoto, A. Rudenko, C. Miron, H. Kono and K. Ueda
Nature Communications 10 (2019), 2186
Real−time observation of X−ray−induced intramolecular and interatomic electronic decay in CH₂I₂
L. S. Cederbaum
Mol. Phys., 117 (2019), 1950
Efficient non−resonant intermolecular vibrational energy transfer
I. Baldea
ACS Earth Space Chem. 9 (2019), 863
Long Carbon−Based Chains of Interstellar Medium Can Have a Triplet Ground State. Why Is This Important for Astrochemistry?
I. Baldea
Appl. Surf. Sci. 487 (2019), 593
Impact of molecular conformation on transport and transport−related properties at the nanoscale
I. Baldea
Appl. Surf. Sci. 474 (2019), 256
Specific issues related to the law of corresponding states for the charge transport in molecular junctions based on graphene electrodes
I. Baldea
Adv. Theor. Simul. 2 (2019), 1900084
Alternation of Singlet and Triplet States in Carbon−Based Chain Molecules and Its Astrochemical Implications: Results of an Extensive Theoretical Study
I. Baldea
Appl. Surf. Sci. 472 (2019), 16
A Novel Route to Get Functionality in Nanoelectronics: Controlling the Charge Transport by the Subtle Impact of the Coverage of Self−Assembled Monolayers on the Conformation of Floppy Molecules Adsorbed on Metallic Electrodes
M. Schröder and H.−D. Meyer
in: High Performance Computing in Science and Engineering '17, ed. W. E. Nagel and D. H. Kröner and M. M. Resch, Springer International Publishing, (2018)
Calculation of global, high−dimensional Potential Energy Surface fits in sum−of−products form using Monte−Carlo Methods
A. Csehi, G.J. Halasz, L.S. Cederbaum and A. Vibok
in: Attosecond Molecular Dynamics, ed. M.J.J. Vrakking and F. Lepine, The Royal Society of Chemistry, (2018)
Light−induced conical intersections
O.E. Alon, R. Beinke, C. Bruder, L.S. Cederbaum, S. Klaiman, A.U.J. Lode, K. Sakmann, M. Theisen, M.C. Tsatsos, S.E. Weiner and A.I. Streltsov
in: High Performance Computing in Science and Engineering '17, ed. W. E. Nagel and D. H. Kröner and M. M. Resch, Springer International Publishing, (2018)
Many−body effects in fragmented, depleted, and condensed bosonic systems in traps and optical cavities by MCTDHB and MCTDH−X
Y.−F. Yang, S. Klaiman, E. V. Gromov and L. S. Cederbaum
Phys. Chem. Chem. Phys. 20 (2018), 17434
Bound electronic states of the smallest fullerene C20− anion
S. Xu, D. Guo, X. Ma, X. Zhu, W. Feng, S. Yan, D. Zhao, Y. Gao, S. Zhang, X. Ren, Y. Zhao, Z. Xu, A. Dorn, L. S. Cederbaum and N. V. Kryzhevoi
Angew. Chem. 57 (2018), 17023
Damaging intermolecular energy and proton transfer processes in alpha−particle−irradiated hydrogen−bonded systems
Z. Xie, I. Baldea and C. D. Frisbie
Chem. Sci. 9 (2018), 4456
Why one can expect large rectification in molecular junctions based on alkane monothiols and why rectification is so modest
H. Wang and H.−D. Meyer
J. Chem. Phys. 149 (2018), 044119
On regularizing the ML−MCTDH equations of motion
A. B. Trofimov, I. Powis, R. C. Menzies, D. M. P. Holland, E. Antonsson, M. Patanen, C. Nicolas, C. Miron, A. D. Skitnevskaya, E. V. Gromov and H. Köppel
J. Chem. Phys. 149 (2018), 074306
An experimental and theoretical study of the photoelectron spectra of cis−dichloroethene: Valence shell vertical ionization and vibronic coupling in the low−lying cationic states
T. Szidarovszky, G. J. Halász, A. G. Császár, L. S. Cederbaum and A. Vibók
J. Phys. Chem. Lett., 9 (2018), 6215
Conical intersections induced by quantum light: field−dressed spectra from the weak to the ultrastrong coupling regimes
T. Szidarovszky, G. J. Halász, A. G. Császár, L. S. Cederbaum and A. Vibók
J. Phys. Chem. Lett. 9 (2018), 2739
Direct signatures of light−induced conical intersections on the field−dressed spectrum of Na₂
C. E. Smith, Z. Xie, I. Baldea and C. D. Frisbie
Nanoscale 10 (2018), 964
Work Function and Temperature Dependence of Electron Tunneling through an N−Type Perylene Diimide Molecular Junction with Isocyanide Surface Linkers
N. Sisourat, T. Miteva, J. D. Gorfinkiel, K. Gokhberg and L. S. Cederbaum
Phys. Rev. A 98 (2018), 020701
Interatomic Coulombic electron capture from first principles
M. Pernpointner, L. Visscher and A. B. Trofimov
J. Chem. Theory Comput. 14 (2018), 1510
Four−component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin−Orbit Coupling Effects
R. Obaid, C. Buth, G. L. Dakovski, R. Beerwerth, M. Holmes, J. Aldrich, M.−F. Lin, M. Minitti, T. Osipov, W. Schlotter, L. S. Cederbaum, S. Fritzsche and N. Berrah
J. Phys. B 51 (2018), 034003
LCLS in−photon out: fluorescence measurement of neon using soft x−rays
B. Nikoobakht, A. Dreuw, H and Köppel
Chem. Phys. 515 (2018), 654
An ab initio quantum dynamical analysis of the vibronic structure of the X²B_g photoelectron spectral band of s−trans−1, 3−butadiene
A. D. Müller, E. Kutscher, A. N. Artemyev, L. S. Cederbaum and P. V. Demekhin
Chem. Phys. 509 (2018), 145
Dynamic interference in the resonance−enhanced multiphoton ionization of hydrogen atoms by short and intense laser pulses
T. Miteva, N. V. Kryzhevoi, N. Sisourat, C. Nicolas, W. Pokapanich, T. Saisopa, P. Songsiriritthigul, Y. Rattanachai, A. Dreuw, J. Wenzel, J. Palaudoux, G. Öhrwall, R. Püttner, L. S. Cederbaum, J.−P. Rueff and D. Céolin
J. Phys. Chem. Lett. 9 (2018), 4457
The all−seeing eye of resonant Auger electron spectroscopy: A study on aqueous solution using tender X−rays
H.−D. Meyer and H. Wang
J. Chem. Phys 148 (2018), 124105
On regularizing the MCTDH equations of motion
D. Mendive−Tapia, E. Mangaud, T. Firmino, A. de la Lande, M. Desouter−Lecomte, H−D Meyer and F. Gatti
J. Phys. Chem. B 122 (2018), 126
Multidimensional Quantum Mechanical Modeling of Electron Transfer and Electronic Coherence in Plant Cryptochromes: The Role of Initial Bath Conditions
Y. Kumagai, H. Fukuzawa, K. Motomura, D. Iablonskyi, K Nagaya, S. Wada, Y. Ito, T. Takanashi, Y. Sakakibara, D. You, T. Nishiyama, K. Asa, Y. Sato, T. Umemoto, K. Kariyazono, E. Kukk, K. Kooser, C. Nicolas, C. Miron, T. Asavei, L. Neagu, M. S. Schöffler, G. Kastirke, X. Liu, S. Owada, T. Katayama, T. Togashi, K. Tono, M. Yabashi, N. V. Golubev, K. Gokhberg, L. S. Cederbaum, A. I. Kuleff and K. Ueda
Phys. Rev. X 8 (2018), 031034
Following the birth of a nanoplasma produced by an ultrashort hard−X−ray laser in Xenon clusters
S. Klaiman, R. Beinke, L. S. Cederbaum, A. I. Streltsov and O. E. Alon
Chem. Phys. 509 (2018), 45
Variance of an anisotropic Bose−Einstein condensate
V. Hizhnyakov, K. Pae, V. Boltrushko and H. Köppel
J. Phys.: Conf. Ser. 1148 (2018), 012002
Vibronic states in conical intersections: manifestations of centrifugal energy and non−adiabaticity in optical spectra of Jahn−Teller systems
D. Davis, K. G. Bhushan, Y. Sajeev and L. S. Cederbaum
J. Phys. Chem. Lett. 9 (2018), 6973
A concerted synchronous [2 + 2] cycloreversion repair catalyzed by two electrons
A. Chattopadhyay, P. Saini. R. Hakim, A. Komainda and H. Köppel
Chem. Phys. 509 (2018), 98
A computational investigation on the photo−isomerization of 2,4,6−octatriene and its UV–visible spectrum
L. S. Cederbaum
Phys. Rev. Lett., 121 (2018), 223001
Ultrafast intermolecular energy transfer from vibrations to electronic motion
C. Buth, R. Beerwerth, R. Obaid, N. Berrah, L. S. Cederbaum and S. Fritzsche
J. Phys. B 51 (2018), 055602
Neon in ultrashort and intense x−rays from free electron lasers
M. Berman and L. S. Cederbaum
Physica A 505 (2018), 744
Fractional driven−damped oscillator and its general closed form exact solution
R. Beinke, L. S. Cederbaum and O. E. Alon
Phys. Rev. A 98 (2018), 053634
Enhanced many−body effects in the excitation spectrum of a weakly interacting rotating Bose−Einstein condensate
I. Baldea
Phys. Chem. Chem. Phys. 20 (2018), 23492
A sui generis electrode−driven spatial confinement effect responsible for strong twisting enhancement of floppy molecules in closely packed self−assembled monolayers
P. Badanko, G. J. Halász, A. G. Császár, L. S. Cederbaum, A. Vibók and A. Csehi
J. Chem. Phys., 149 (2018), 181101
Communication: Substantial impact of the orientation of transition dipole moments on the dynamics of diatomics in laser fields
O.E. Alon and L.S. Cederbaum
Chem. Phys. 515 (2018), 287
Attractive Bose−Einstein condensates in anharmonic traps: Accurate numerical treatment and the intriguing physics of the variance
F. Gatti, B. Lasorne, H.−D. Meyer and A. Nauts
Applications of Quantum Dynamics in Chemistry,
in: Lectures Notes in Chemistry 98, Springer, Heidelberg (2017)
O.I. Alon, R. Beinke, L.S. Cederbaum, M.J. Edmonds, E. Fasshauer, M.A. Kasevich, S. Klaiman, A.U.J. Lode, N.G. Parker, K. Sakmann, M.C. Tsatsos and A.I. Streltsov
in: High Performance Computing in Science and Engineering '16, ed. W. E. Nagel and D. H. Kröner and M. M. Resch, Springer International Publishing, (2017)
Vorticity, variance, and the vigor of many−body phenomena in ultracold quantum systems: MCTDHB and MCTDH−X
D. You, H. Fukuzawa, Y. Sakakibara, T. Takanashi, Y. Ito, G. G. Maliyar, K. Motomura, K. Nagaya, T. Nishiyama, K. Asa, Y. Sato, N. Saito, M. Oura, M. Schöffler, G. Kastirke, U. Hergenhahn, V. Stumpf, K. Gokhberg, A. I. Kuleff, L. S. Cederbaum and K. Ueda
Nature Communications, 8 (2017), 14277
Charge transfer to ground−state ions produces free electrons
Z. Xie, I. Baldea, A. T. Demissie, C. E. Smith, Y. Wu, G. Haugstad and C. D. Frisbie
J. Am. Chem. Soc. 139 (2017), 5696
Exceptionally Small Statistical Variations in the Transport Properties of Metal−Molecule−Metal Junctions Composed of 80 Oligophenylene Dithiol Molecules
Z. Xie, I. Baldea, S. Oram, C. E. Smith and C. D. Frisbie
ACS Nano 11 (2017), 569
Effect of Heteroatom Substitution on Transport in Alkane Dithiol Based Molecular Tunnel Junctions: Evidence for Universal Behavior
S. E. Weiner, M. C. Tsatsos, L. S. Cederbaum and A. U. J. Lode
Scientific Report 7 (2017), 40122
Phantom vortices: hidden angular momentum in ultracold dilute Bose−Einstein condensates
I. Unger, R. Seidel, S. Thürmer, M. N. Pohl, E. F. Aziz, L. S. Cederbaum, E. Muchová, P. Slavíček, B. Winter and N. V. Kryzhevoi
Nature Chemistry 9 (2017), 708
Observation of electron−transfer−mediated decay in aqueous solution
V. A. Tran and M. Pernpointner
Chem. Phys. (in press) (2017),
A quantum dynamical study of the photoelectron spectra and the Renner−Teller effect in BrCN and ClCN based on four−component potential energy hypersurfaces
T. Takanashi, N. V. Golubev, H. Fukuzawa, K. Motomura, D. Iablonskyi, Y. Kumagai, S. Mondal, T. Tachibana, K. Nagaya, T. Nishiyama, K. Matsunami, P. Johnsson, P. Piseri, G. Sansone, A. Dubrouil, M. Reduzzi, P. Carpeggiani, C. Vozzi, M. Devetta, M. Negro, D. Faccialà, F. Calegari, A. Trabattoni, M. C. Castrovilli, Y. Ovcharenko, M. Mudrich, F. Stienkemeier, M. Coreno, M. Alagia, B. Schütte, N. Berrah, C. Callegari, O. Plekan, P. Finetti, C. Spezzani, E. Ferrari, E. Allaria, G. Penco, C. Serpico, G. De Ninno, B. Diviacco, S. Di Mitri, L. Giannessi, G. Jabbari, K. C. Prince, L. S. Cederbaum, Ph. V. Demekhin, A. I. Kuleff and K. Ueda
Phys. Rev. Lett. 118 (2017), 033202
Time−resolved observation of interatomic Coulombic decay induced by two−photon double excitation of Ne₂
M. Schröder and H.−D. Meyer
J. Chem. Phys 147 (2017), 064105
Transforming high−dimensional potential energy surfaces into sum−of−products form using Monte Carlo methods
R. Sarkar, S. R. Reddy, S. Mahapatra and H. Köppel
Chem. Phys. 482 (2017), 39
On the Jahn–Teller effect in the X²E electronic ground state of CH₃F⁺
X. Ren, T. Miteva, P. Kolorenč, K. Gokhberg, A. I. Kuleff, L. S. Cederbaum and A. Dorn
Phys. Rev. A 96 (2017), 032715
Observation of fast and slow interatomic Coulombic decay in argon dimers induced by electron−impact ionization
D. Pelaez and H.−D. Meyer
Chem. Phys. 482 (2017), 100
On the infrared absorption spectrum of the hydrated hydroxide (H₃O₂⁻) cluster anion
B. Nikoobakht, M. Siebert and M. Pernpointner
Chem. Phys. 482 (2017), 339
A four−component Fock−space coupled cluster investigation of the XMn(CO)5, (X = Cl, Br and I) photoelectron spectra
S. Ndengue, R. Dawes, F. Gatti and H.−D. Meyer
Chem. Phys. Lett. 668 (2017), 42
Atom−Triatom Rigid Rotor Inelastic Scattering with the MultiConfiguration Time Dependent Hartree approach
T. Mizuno, P. Cörlin, T. Miteva, K. Gokhberg, A. I. Kuleff, L. S. Cederbaum, T. Pfeifer, A. Fischer and R. Moshammer
J. Chem. Phys. 146 (2017), 104305
Time−resolved observation of interatomic excitation−energy transfer in argon dimers
Q. Meng and H.−D. Meyer
J. Chem. Phys. 146 (2017), 184305
Lattice effects of surface cell: Multilayer multiconfiguration time−dependent Hartree study on surface scattering of CO/Cu(100)
D. Mendive−Tapia, T. Firmino, H.−D. Meyer and F. Gatti
Chem. Phys. 482 (2017), 113
Towards a systematic convergence of Multi−Layer (ML) multi−configuration time−dependent Hartree nuclear wavefunctions: the ML−spawning algorithm
I. Lyskov, H. Köppel and and C. M. Marian
Phys. Chem. Chem. Phys. 19 (2017), 3937
Nonadiabatic photodynamics and UV absorption spectrum of all−trans−octatetraene
C. M. Krauter, B. Schimmelpfennig, M. Pernpointner and A. Dreuw
Chem. Phys. 482 (2017), 286
Algebraic diagrammatic construction for the polarization propagator with spin−orbit coupling
A. Komainda, D. Lefrancois, A. Dreuw and and H. Köppel
Chem. Phys. 482 (2017), 27
Theoretical study of the initial non−radiative 1 Bu−2 Ag transition in the fluorescence quenching of s−trans−butadiene: Electronic structure methods and quantum dynamics
M. C. E. Galbraith, S. Scheit, N. V. Golubev, G. Reitsma, N. Zhavoronkov, V. Despré, F. Lépine, A. I. Kuleff, M. J. J. Vrakking, O. Kornilov, H. Köppel and J. Mikosch
Nature Communications 8 (2017), 1018
Few−femtosecond passage of conical intersections in the benzene cation
Ph. V. Demekhin, D. Hochstuhl and L. S. Cederbaum
Phys. Rev. A 95 (2017), 049903(E)
Erratum: "Photoionization of hydrogen atoms by coherent intense high−frequency short laser pulses: Direct propagation of electron wave packets on large spatial grids" [Phys. Rev. A 88, 023422 (2013)]
A. Csehi, G. J. Halász, L. S. Cederbaum and A. Vibók
Phys. Chem. Chem. Phys. 19 (2017), 19656
Intrinsic and light−induced nonadiabatic phenomena in the Nal molecule
A. Csehi, G. J. Halász, L. S. Cederbaum and A. Vibók
J. Phys. Chem. Lett 8 (2017), 1624
Competition between light−induced and intrinsic nonadiabatic phenomena in diatomics
L. S. Cederbaum
Phys. Rev. A 96 (2017), 013615
Exact many−body wave function and properties of trapped bosons in the infinite−particle limit
R. Beinke, S. Klaiman, L. S. Cederbaum, A. I. Streltsov and O. E. Alon
Phys. Rev. A. 95 (2017), 063602
Many−body effects in the excitation spectrum of weakly interacting Bose−Einstein condensates in one−dimensional optical lattices
F. Balmer, S. Kopec, H. Köppel and and S. Leutwyler
J. Phys. Chem. A 121 (2017), 73
Excitonic Splitting and Vibronic Coupling Analysis of the m−Cyanophenol Dimer
I. Baldea
Faraday Discuss. 204 (2017), 35
A Surprising Way to Control the Charge Transport in Molecular Electronics: the Subtle Impact of the Coverage of SAM of Floppy Molecules Adsorbed on Electrodes
I. Baldea
Chem. Phys. 482 (2017), 311
Vibrational properties of fractionally charged molecules and their relevance for molecular electronics and electrochemistry
I. Baldea
Phys. Chem. Chem. Phys. 19 (2017), 30842
Floppy Molecules as Candidates for Achieving Optoelectronic Molecular Devices without Skeletal Rearrangement or Bond Breaking
I. Baldea
J. Phys. Chem. A 121 (2017), 2282
Vibrational Frequencies of Fractionally Charged Molecular Species: Benchmarking DFT Results against Ab Initio Calculations
I. Baldea
Org. Electron. 49 (2017), 19
Important issues related to the law of corresponding states for the charge transport in molecular junctions with graphene electrodes
I. Baldea
Phys. Chem. Chem. Phys. 19 (2017), 11759
Protocol for Disentangling the Thermally Activated Contribution to the Tunneling−Assisted Charge Transport. Analytical Results and Experimental Relevance
I. Baldea
Materials Today: Proceedings 4 (2017), 11519
Scaling Properties and Related Issues in the Charge Transport through Molecular Junctions
A. N. Artemyev, L. S. Cederbaum and Ph. V. Demekhin
Phys. Rev. A 95 (2017), 033402
Impact of two−electron dynamics and correlations on high−order−harmonic generation in He
D. Amabilino, I. Baldea, J. Batteas, P. Beton, N. Bilbao, G. Costantini, J. Davidson, S. De Feyter, Y. Diaz Fernandez, K.−H. Ernst, B. Hirsch, A. Jabbarzadeh, R. Jones, A. Kuhnle, M. Lackinger, Z. Li, N. Lin, T. R. Linderoth, N. Martsinovich, M. Nalbach, C.−M. Pradier, T. Rahman, R. Raval, N. Robinson, F. Rosei, M. Sacchi, M. Samperi, A. Sanz Matias, A. Saywell, S. Schwaminger and S. L. Tait
Faraday Discuss. 204 (2017), 503
Probing properties of molecule−based interface systems: general discussion and Discussion of the Concluding Remarks
D. Amabilino, I. Baldea, O. Barykina, J. Batteas, P. Besenius, P. Beton, N. Bilbao, M. Buck, L. Chi, S. Clarke, G. Costantini, J. Davidson, P. Davies, S. De Feyter, Y. Diaz Fernandez, D. Dwivedi, K.−H. Ernst, A. Flood, J. Gautrot, A. Jabbarzadeh, V. Korolkov, A. Kuhnle, M. Lackinger, C.−M. Pradier, T. Rahman, R. Raval, S. Schwaminger, J. Seibel, S. L. Tait, J. Teyssandier and H. Zuilhof
Faraday Discuss. 204 (2017), 395
Preparing macromolecular systems on surfaces: general discussion
D. Amabilino, I. Baldea, P. Besenius, P. Beton, M. Blunt, M. Buck, N. R. Champness, L. Chi, S. Clarke, G. Costantini, S. De Feyter, Y. Diaz Fernandez, D. Dwivedi, K.−H. Ernst, A. Flood, B. Hirsch, R. Jones, A. Kuhnle, M. Lackinger, T. R. Linderoth, N. Martsinovich, A. Mount, M. Nalbach, C.−M. Pradier, T. Rahman, R. Raval, N. Robinson, M. Sacchi, S. Schwaminger, S. L. Tait, P. Woodruff and H. Zuilhof
Faraday Discuss. 204 (2017), 271
Supramolecular systems at liquid−solid interfaces: general discussion
D. Amabilino, I. Baldea, J. Batteas, P. Besenius, P. Beton, M. Buck, L. Chi, G. Costantini, P. Davies, S. De Feyter, Y. Diaz Fernandez, D. Dwivedi, K.−H. Ernst, A. Flood, B. Hirsch, V. Humblot, R. Jones, A. Kuhnle, M. Lackinger, N. Lin, T. R. Linderoth, C.−M. Pradier, T. Rahman, R. Raval, N. Robinson, M. Sacchi, S. Schwaminger, S. L. Tait, P. Woodruff and H. Zuilhof
Faraday Discuss. 204 (2017), 123
Supramolecular effects in self−assembled monolayers: general discussion
V. Stumpf, K. Gokhberg and L.S. Cederbaum
Nature Chemistry 8 (2016), 237
The role of metal ions in X−ray−induced photochemistry
A. Csehi, G.J. Haláz, L.S. Cederbaum and A. Vibók
Faraday Discussions 194 (2016), 479
Towards controlling the dissociation probability by light−induced conical intersections
L.S. Cederbaum
J. Phys. Chem. 120 (2016), 3009
Field operators in real space
O.E. Alon, V.S. Bagnato, R. Beinke, I. Brouzos, T. Calarco. T. Caneva, L.S. Cederbaum, M.A. Kasevich, S. Klaiman, A.U.J. Lode, S. Montangero, A. Negretti, R.S. Said, K. Sakmann, O.I. Streltsova, M. Theisen, M.C. Tsatsos, S.E. Weiner, T. Wells and A.I. Streltsov
in: High Performance Computing in Science and Engineering '15, ed. W. E. Nagel and D. H. Kröner and M. M. Resch, Springer International Publishing, (2016)
MCTDHB Physics and Technologies: Excitations and vorticity, single−shot detection, measurement of fragmentation, and optimal control in correlated ultra−cold Bosonic Many−Body Systems
D. Iablonskyi, K. Nagaya, H. Fukuzawa, K. Motomura, Y. Kumagai, S. Mondal, T. Tachibana, T. Takanashi, T. Nishiyama, K. Matsunami, P. Johnsson, P. Piseri, G. Sansone, A. Dubrouil, M. Reduzzi, P. Carpeggiani, C. Vozzi, M. Devetta, M. Negro, F. Calegari, A. Trabattoni, M.C. Castrovilli, D. Faccialà, Y. Ovcharenko, T. Möller, M. Mudrich, F. Stienkemeier, M. Coreno, M. Alagia, B. Schütte, N. Berrah, A.I. Kuleff, G. Jabbari, C. Callegari, O. Plekan, P. Finetti, C. Spezzani, E. Ferrari, E. Allaria, G. Penco, C. Serpico, G. De Ninno, I. Nikolov, B. Diviacco, S. Di Mitri, L. Giannessi, K.C. Prince and K. Ueda
Phys. Rev. Lett. 117 (2016), 276806
Slow Interatomic Coulombic Decay of Multiply Excited Neon Clusters
M. Wieteck, M. H. Larsen (née Vilhelmsen), P. Nösel, J. Schulmeister, F. Rominger, M. Rudolph, M. Pernpointner and A. S. K. Hashmi
Adv. Synth. and Catal. 358 (2016), 1449
Conjugated Vinylgold(I)−Vinylideneruthenium(II) Complexes and Related Organoruthenium Compounds: Stable Analogues of Intermediates Proposed in Dual Gold Catalysis
F. M. Pont, A. Bande and L. S. Cederbaum
J. Phys.: Condens. Matter 28 (2016), 075301
Electron−correlation driven capture and release in double quantum dots
B. Nikoobakht and H. Köppel
Chem. Phys. Lett. 651 (2016), 221
Quantum dynamics study of singlet−triplet transitions in s−trans−1,3−butadiene
K. Nagaya, D. Iablonskyi, N. V. Golubev, K. Matsunami, H. Fukuzawa, K. Motomura, T. Nishiyama, T. Sakai, T. Tachibana, S. Mondal, S. Wada, K. C. Prince, C. Callegari, C. Miron, N. Saito, M. Yabashi, Ph. V. Demekhin, L. S. Cederbaum, A. I. Kuleff, M. Yao and K. Ueda
Nature Communications 7 (2016), 13477
Interatomic Coulombic decay cascades in multiply excited neon clusters
J.−C. Liu, N. Berrah, L. S. Cederbaum, J. P. Cryan, J. M. Glownia, K. J. Schafer and C. Buth
J. Phys. B, 49 (2016), 075602
Rate equations for nitrogen molecules in ultrashort and intense x−ray pulses
A. C. LaForge, V. Stumpf, K. Gokhberg, J. von Vangerow, F. Stienkemeier, N. V. Kryzhevoi, P. O’Keeffe, A. Ciavardini, S. R. Krishnan, M. Coreno, K. C. Prince, R. Richter, R. Moshammer, T. Pfeifer, L. S. Cederbaum and M. Mudrich
Phys. Rev. Lett. 116 (2016), 203001
Enhanced ionization of embedded clusters by electron−transfer−mediated decay in Helium nanodroplets
A. C. LaForge, D. Regina, G. Jabbari, K. Gokhberg, N. V. Kryzhevoi, S. R. Krishnan, M. Hess, P. O’Keeffe, A. Ciarvardini, K. C. Prince, R. Richter, F. Stienkemeier, L. S. Cederbaum, T. Pfeifer, R. Moshammer and M. Mudrich
Phys. Rev. A 93 (2016), 050502
Fano resonances observed in helium nanodroplets
A. I. Kuleff, N. V. Kryzhevoi, M. Pernpointner and L. S. Cederbaum
Phys. Rev. Lett. 117 (2016), 093002
Core ionization initiates subfemtosecond charge migration in the valence shell of molecules
S. Kopec and H. Köppel
J. Chem. Phys. 144 (2016), 024314
Theoretical analysis of the S₂ <− S₀ vibronic spectrum of the 2−pyridone dimer
A. Komainda, I. Lyskov, C. M. Marian and and H. Köppel
J. Phys. Chem. A 120 (2016), 6541
Ab Initio Benchmark Study of Nonadiabatic S₁−S₂ Photodynamics of cis− and trans−Hexatriene
S. Klaiman and L. S. Cederbaum
Phys. Rev. A 94 (2016), 063648
Overlap of exact and Gross−Pitaevskii wave functions in Bose−Einstein condensates of dilute gases
G. Jabbari, K. Sadri, L. S. Cederbaum and K. Gokhberg
J. Chem. Phys. 144 (2016), 164307
Strong enhancement of cage effects in water photolysis caused by interatomic Coulombic decay
E. V. Gromov, S. Klaiman and L. S. Cederbaum
Phys. Chem. Chem. Phys. 18 (2016), 10840
How many bound valence states does the C₆₀⁻ anion have?
G. Füchsel, P. S. Thomas, J. den Uyl, Y. Öztürk, F. Nattino, H.−D. Meyer and G.−J. Kroes
Phys. Chem. Chem. Phys. 18 (2016), 8174
Rotational effects on the dissociation dynamics of CHD₃ on Pt(111)
M. Förstel, M. Mucke, T. Arion, T. Lischke, M. Pernpointner, U. Hergenhahn and E. Fasshauer
J. Phys. Chem. C 120 (2016), 22957
Long−Range Interatomic Coulombic Decay in ArXe Clusters: Experiment and Theory
A. Csehi, G. J. Halász, L. S. Cederbaum and Á. Vibók
J. Chem. Phys. 144 (2016), 074309
Tracking the photodissociation probability of D₂⁺ induced by linearly chirped laser pulses
I. Baldea
RSC Adv. 6 (2016), 93715
Fractional molecular charge studied via molecular vibrational properties. Specific aspects in Jahn−Teller active molecular species
I. Baldea
Int. J. Nanotech. 13 (2016), 685
Important impact of the experimental platform on the efficient control of electronic and vibrational properties of molecular junctions
I. Baldea
Beilstein Journal of Nanotechnology 7 (2016), 418
Invariance of molecular charge transport upon changes of extended molecule size and several related issues
I. Baldea
RSC Adv. 6 (2016), 111903
Tuning the conformation of floppy molecules by charge transfer
A. N. Artemyev, A. D. Müller, D. Hochstuhl, L. S. Cederbaum and Ph. V. Demekhin
Phys. Rev. A 93 (2016), 043418
Dynamic interference in the photoionization of He by coherent intense high−frequency laser pulses: Direct propagation of the two−electron wave packets on large spatial grids
N. Ansari and H.−D. Meyer
J. Chem. Phys. 144 (2016), 054308
Isotope effects of ground and lowest vibrational states of H_3−xD_xO₂⁻ complexes
S. Klaiman, A. U. Lode, K. Sakmann, O. I. Streltsova, O. E. Alon, L. S. Cederbaum and A. I. Streltsov
in: High Performance Computing in Science and Engineering '14, ed. W. E. Nagel and D. H. Köner and M. M. Resch, Springer International Publishing, (2015)
Quantum Many−Body Dynamics of Trapped Bosons with the MCTDHB Package: Towards New Horizons with Novel Physics
I. Baldea
in: Molecular Electronics: An Experimental and Theoretical Approach, ed. I. Baldea, Pan Stanford, (2015)
Transition Voltage Spectroscopy: An Appealing Tool of Investigation in Molecular Electronics
I. Baldea, eds.
Molecular Electronics: An Experimental and Theoretical Approach,
Pan Stanford, Boca Raton (2015)
Z. Xie, I. Baldea, C. E. Smith, Y. Wu and C. D. Frisbie
ACS Nano 9 (2015), 8022
Experimental and Theoretical Analysis of Nanotransport in Oligophenylene Dithiol Junctions as a Function of Molecular Length and Contact Work Function
B. Schütte, M. Arbeiter, Th. Fennel, G. Jabbari, A. I. Kuleff, M. J. J. Vrakking and A. Rouzée
Nature Commun. 6 (2015), 8596
Observation of correlated electronic decay in expanding clusters triggered by near−infrared fields
A. Sanchez−Gonzalez, T. R. Barillot, R. J. Squibb, P. Kolorenc, M. Agaker, V. Averbukh, M. J. Bearpark, C. Bostedt, J. D. Bozek, S. Bruce, S. Carron Montero, R. N. Coffee, B. Cooper, J. P. Cryan, M. Dong, J. H. D Eland, L. Fang, H. Fukuzawa, M. Guehr, M. Ilchen, A. S. Johnsson, C. Liekhus, A. Marinelli, T. Maxwell, K. Motomura, M. Mucke, A. Natan, T. Osipov, C. Östlin, M. Pernpointner, V. S. Petrovic, M. A. Robb, C. Sathe, E. R. Simpson, J. G. Underwood, M. Vacher, D. J. Walke, T. J. A. Wolf, V. Zhaunerchyk, J.−E. Rubensson, N. Berrah, P. H. Bucksbaum, K. Ueda, R. Feifel, L. J. Frasinski and J. P. Marangos
J. Phys. B48 (2015), 234004
Auger electron and photoabsorption spectra of glycine in the vicinity of the oxygen K−edge measured with an X−FEL
P. Ottiger, H. Köppel and S. Leutwyler
Chem. Sci. 6 (2015), 6059
Excitonic splittings in molecular dimers: why static ab initio calculations cannot match them
B. Nikoobakht, M. Siebert and M. Pernpointner
Mol. Phys. 113 (2015), 3431
A four−component Fock−space coupled cluster investigation of the HM(CO)5, (M=Mn, Re) photoelectron spectra
S. Ndengue, R. Daves, F. Gatti and H.−D. Meyer
J. Phys. Chem. A 119 (2015), 12043
Resonances of HCO computed using an approach based on the Multiconfiguration Time−Dependent Hartree method
Q. Meng and H.−D. Meyer
J. Chem. Phys. 143 (2015), 164310
Expansion Hamiltonian model for a diatomic molecule adsorbed on a surface: Vibrational states of the CO/Cu(100) system including surface vibrations
A. Marciniak, V. Despré, T. Barillot, A. Rouzée, M. C. E. Galbraith, J. Klei, C.−H. Yang, C. T. L. Smeenk, V. Loriot, S. Nagaprasad Reddy, A. G. G. M. Tielens, S. Mahapatra, A. I. Kuleff, M. J. J. Vrakking and F. Lépine
Nature Commun. 6 (2015), 7909
XUV excitation followed by ultrafast non−adiabatic relaxation in PAH molecules as a femto−astrochemistry experiment
C. Lévêque, R. Taïeb and H. Köppel
Chem. Phys. 460 (2015), 135
Theoretical assignment of the Clements bands of SO₂
N. V. Kryzhevoi, F. Tarantelli and L. S. Cederbaum
Chem. Phys. Lett. 626 (2015), 85
Tracing electron solvation in Li− (NH3)n clusters with K−shell photodetachment spectroscopy
C. M. Krauter, S. Bernadotte, C. R. Jacob, M. Pernpointner and A. Dreuw
J. Phys. Chem. C119 (2015), 24564
Identification of Plasmons in Molecules with Scaled Ab Initio Approaches
S. Kopec, P. Ottiger, S. Leutwyler and H. Köppel
J. Chem. Phys 142 (2015), 084308
Analysis of the S₂ <− S₀ vibronic spectrum of the ortho−cyanophenol dimer using a multimode vibronic coupling approach
A. Komainda, A. Zech and H. Köppel
J. Mol. Spectrosc. 311 (2015), 25
Ab initio quantum study of UV absorption spectra of cis− and trans−hexatriene
S. Klaiman and L. S. Cederbaum
Angew. Chem. 54 (2015), 10470
Barrierless single−electron−induced cis−trans isomerization
G. Jabbari, T. Miteva, V. Stumpf, K. Gokhberg, P. O'Keeffe, A. Ciavardini, P. Bolognesi, M. Coreno, L. Avaldi, E. Keshavarz, M. Ghandehari, M. Tozihi, C. Callegari, M. Alagia, K. C. Prince, A. Kivimäkig and R. Richterf
Phys. Chem. Chem. Phys. 17 (2015), 22160
Soft X−ray absorption spectroscopy of Ar₂ and ArNe dimers and small Ar clusters
G. J. Halász, Á. Vibók and L. S. Cederbaum
J. Phys. Chem. Lett. 6 (2015), 348
Direct signature of light−induced conical intersections in diatomics
E.V. Gromov, S. Klaiman and L.S. Cederbaum
Mol. Phys. 113 (2015), 2964
Influence of caged noble−gas atom on the superatomic and valence states of C₆₀⁻
N. V. Golubev and A. I. Kuleff
Phys. Rev. A 91 (2015), 051401(R)
Control of charge migration in molecules by ultrashort laser pulses
E. Faßhauer, P. Kolorenc and M. Pernpointner
J. Chem. Phys. 142 (2015), 144106
Relativistic decay widths of autoionization processes: The relativistic FanoADC−Stieltjes method
A. Dubrouil, M. Reduzzi, M. Devetta, C. Feng, J. Hummert, P. Finetti, O. Plekan, C. Grazioli, M. Di Fraia, V. Lyamayev, A. LaForge, F. Stienkemeier, Y. Ovcharenko, M. Coreno, P. O'Keeffe, N. Berrah, K. Motomura, S. Mondal, K. Ueda, K. Prince, C. Callegari, A. I. Kuleff, Ph. V. Demekhin and G. Sansone
J. Phys. B 48 (2015), 204005
Two−photon resonant excitation of interatomic Coulombic decay in neon dimers
V. Desprée, A. Marciniak, V. Loriot, M. C. E. Galbraith, A. Rouzée, M. J. J. Vrakking, F. Lépine and A. I. Kuleff
J. Phys. Chem. Lett. 6 (2015), 426
Attosecond hole migration in benzene molecules surviving nuclear motion
P. V. Demekhin and L. S. Cederbaum
Phys. Rev. A 91 (2015), 013417
Quantum oscillations between close−lying states mediated by the electronic continuum in intense high−frequency pulses
A. Csehi, G. J. Halász, L. S. Cederbaum and Á. Vibók
J. Chem. Phys. 143 (2015), 014305
Photodissociation of D₂⁺ induced by linearly chirped laser pulses
L. S. Cederbaum
Chem. Phys. 457 (2015), 129
The exact wavefunction of interacting N degrees of freedom as a product of N single−degree−of−freedom wavefunctions
S. Brandt and M. Pernpointner
Chem. Phys. 455 (2015), 7
Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator
R. Beinke, S. Klaiman, L. S. Cederbaum, A. I. Streltsov and O. E. Alon
Phys. Rev. A 92 (2015), 043627
Many−body tunneling of Bose−Einstein condensates and vortex states in two spatial dimensions
A. Bande, F. M. Pont, K. Gokhberg and L. S. Cederbaum
EPJ Web Conf. 84 (2015), 07002
Interatomic Coulombic electron capture in atomic, molecular, and quantum dot systems
I. Baldea
Phys. Chem. Chem. Phys. 17 (2015), 31260
Counterintuitive issues in the charge transport through molecular junctions
I. Baldea
Phys. Chem. Chem. Phys. 17 (2015), 20217
Important issues facing model−based approaches to tunneling transport in molecular junctions
I. Baldea
Phys. Chem. Chem. Phys. 17 (2015), 15756
Important impact of the molecule−electrode couplings asymmetry on the efficiency of bias−driven redox processes in molecular junctions
I. Baldea, Z. Xie and C. D. Frisbie
Nanoscale 7 (2015), 10465
Uncovering a law of corresponding states for electron tunneling in molecular junctions
M. Assmann, H. Köppel and S. Matsika
Phys. Chem. A, 119 (2015), 866
Photoelectron spectrum and dynamics of the uracil cation
O. Vendrell, M. Schröder and H.−D. Meyer
in: Molecular Quantum Dynamics, ed. F. Gatti, Springer, Heidelberg (2014)
Vibrational Spectroscopy and Molecular Dynamics
H. Köppel
in: Molecular Quantum Dynamics, ed. F. Gatti, Springer, Heidelberg (2014)
Vibronic coupling effects in spectroscopy and non−adiabatic transitions in molecular photodynamics
G. Klatt and H. Köppel
in: Molecular catalysts: Structural and functional design, ed. L. Gade and P. Hofmann, Wiley−VCH, Weinheim (2014)
Quantum dynamics of molecular elementary processes in catalytic transformations
J. P. Zobel, N. V. Kryzhevoi and M. Pernpointner
J. Chem. Phys. 140 (2014), 161103
Communication: Electron transfer mediated decay enabled by spin−orbit interaction in small krypton/xenon clusters
V. Stumpf, N. V. Kryzhevoi, K. Gokhberg and L. S. Cederbaum
Phys. Rev. Lett. 112 (2014), 193001
Enhanced one−photon double ionization of atoms and molecules in an environment of different species
O. I. Streltsova, O. E. Alon, L. S. Cederbaum and A. I. Streltsov
Phys. Rev. A 89 (2014), 061602 (R)
Generic regimes of quantum many−body dynamics of trapped bosonic systems with strong repulsive interactions
P. Slavícek, B. Winter, L. S. Cederbaum and N. V. Kryzhevoi
J. Am. Chem. Soc. 136 (2014), 18170
Proton−transfer mediated enhancement of nonlocal electronic relaxation processes in x−ray irradiated liquid water
M. Schröder and H.−D. Meyer
J. Chem. Phys. 141 (2014), 034116
Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi−configuration time−dependent Hartree method
K. Sakmann, A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. A 89 (2014), 023602
Universality of fragmentation in the Schrödinger dynamics of bosonic Josephson junctions
K. Sadri, D. Lauvergnat, F. Gatti and H.−D. Meyer
J. Chem. Phys. 141 (2014), 114101
Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi−configuration time−dependent Hartree (MCTDH) approach
M. Ruberti, R. Yun, K. Gokhberg, S. Kopelke, L. S. Cederbaum, F. Tarantelli and V. Averbukh
J. Chem. Phys. 140 (2014), 184107
Total photoionization cross−sections of excited electronic states by the algebraic diagrammatic construction−Stieltjes−Lanczos method
M. Pernpointner
J. Chem. Phys. 140 (2014), 084108
The relativistic polarization propagator for the calculation of electronic excitations in heavy systems
D. Pelaez, K. Sadri and H.−D. Meyer
Spectrochimica Acta Part A 119 (2014), 42
Full−dimensional MCTDH/MGPF study of the ground and lowest lying vibrational states of the bihydroxide H₃O₂⁻ complex
F. Otto
J. Chem. Phys. 140 (2014), 014106
Multi−Layer Potfit: An accurate potential representation for efficient high−dimensional quantum dynamics
S. Ndengue, S. Madronich, F. Gatti, H.−D. Meyer, O. Motapon and R. Jost
J. Geophys. Res. Atmos. 119 (2014), 4286
Ozone photolysis: Strong isotopologue/isotopomer selectivity in the stratosphere
T. Miteva, Y.−C. Chiang, P. Kolorenc, A. I. Kuleff, L. S. Cederbaum and K. Gokhberg
J. Chem. Phys. 141 (2014), 164303
The effect of the partner atom on the spectra of interatomic Coulombic decay triggered by resonant Auger processes
T. Miteva, Y.−C. Chiang, P. Koloren?, A. I. Kuleff, K. Gokhberg and L. S. Cederbaum
J. Chem. Phys. 141 (2014), 064307
Interatomic Coulombic decay following resonant core excitation of Ar in argon dimer
Q. Meng and H.−D. Meyer
J. Chem. Phys. 141 (2014), 124309
A full−dimensional multilayer multiconfiguration time−dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide
A. U. J. Lode, S. Klaiman, O. E. Alon, A. I. Streltsov and L. S. Cederbaum
Phys. Rev. A 89 (2014), 053620
Controlling the velocities and the number of emitted particles in the tunneling to open space dynamics
C. Lévêque, D. Pelaez, H. Köppel and R. Taieb
Nature Communications 5 (2014), 4126
Direct observation of spin−forbidden transitions through the use of suitably polarized light
C. Lévêque, H. Köppel and R. Taieb
J. Chem. Phys. 140 (2014), 204303
Excited state dynamics in SO₂. III. An ab initio quantum study of single− and multi−photon ionization
C. Lévêque, R. Taieb and H. Köppel
J. Chem. Phys. Commun. 140 (2014), 091101
Theoretical prediction of the importance of the ³B₂ state in the dynamics of sulfur dioxide
S. R. Leone, C. W. McCurdy, J. Burgdörfer, L. S. Cederbaum, Z. Chang, N. Dudovich, J. Feist, C. H. Greene, M. Ivanov, R. Kienberger, U. Keller, M. F. Kling, Z.−H. Loh, T. Pfeifer, A. N. Pfeiffer, R. Santra, K. Schafer, A. Stolow, U. Thumm and M. J. J. Vrakking
Nature Photonics 8 (2014), 162
What will it take to observe processes in 'real time'?
B. Lasorne, J. Jornet−Somoza, H.−D. Meyer, D. Lauvergnat, M. A. Robb and F. Gatti
Spectrochimica Acta Part A 119 (2014), 52
Vertical transition energies vs. absorption maxima: Illustration with the UV absorption spectrum of ethylene
A. I. Kuleff and L. S. Cederbaum
J. Phys. B 47 (2014), 124002
Ultrafast correlation−driven electron dynamics
C. M. Krauter, J. Schirmer, C. R. Jacob, M. Pernpointner and A. Dreuw
J. Chem. Phys. 141 (2014), 104101
Plasmons in molecules: Microscopic characterization based on orbital transitions and momentum conservation
A. Knie, A. Hans, M. Förstel, U. Hergenhahn, P. Schmidt, P. Reiß, C. Ozga, B. Kambs, F. Trinter, J. Voigtsberger, D. Metz, T. Jahnke, R. Dörner, A. I. Kuleff, L. S. Cederbaum, P. V. Demekhin and A. Ehresmann
New J. Phys. 16 (2014), 102002
Detecting ultrafast interatomic electronic processes in media by fluorescence
S. Klaiman and L. S. Cederbaum
J. Chem. Phys. 141 (2014), 194104
The best orbital and pair function for describing ionic and excited states on top of the exact ground state
S. Klaiman, E. V. Gromov and L. S. Cederbaum
Phys. Chem. Chem. Phys. 16 (2014), 13287
All for one and one for all: accommodating an extra electron in C₆₀
S. Klaiman, A. U. J. Lode, A. I. Streltsov, L. S. Cederbaum and O. E. Alon
Phys. Rev. A 90 (2014), 043620
Breaking the resilience of a two−dimensional Bose−Einstein condensate to fragmentation
S. Klaiman and L. S. Cederbaum
Phys. Rev. A 89 (2014), 039908 (E)
Erratum: Non−Hermitian Hamiltonians with space−time symmetry
L. Joubert−Doriol, D. Lauvergnat, H.−D. Meyer and F. Gatti
J. Chem. Phys. 140 (2014), 044301
A generalized vibronic−coupling Hamiltonian model for benzopyran
G. Jabbari, S. Klaiman, Y.−C. Chiang, F. Trinter, T. Jahnke and K. Gokhberg
J. Chem. Phys. 140 (2014), 224305
Ab initio calculation of ICD widths in photoexcited HeNe
J. Hodgkiss, G. Conboy, G. Hutchings, S. Higgins, I. Galbraith, N. Findlay, R. Taylor, M. Salle, S. Zhang, G. Frey, I. Bâldea, I. Samuel, B. Ebenhoch, F. Wudl, A. Turak, B. Xu, E. Angioni, R. Venkatramani, U. Lemmer, D. Perepichka, A. Kanibolotsky, P. Skabara, J. Wildman, E. Zysman−Colman, D. Bradley, I. McCulloch, J. McDouall, S. Ponomarenko, J. Nelson and J.−S. Kim
Faraday Discuss. 174 (2014), 341
Organic photovoltaics and energy: general discussion
J. Hodgkiss, E. Zysman−Colman, S. Higgins, G. Solomon, I. Bâldea, I. Samuel, L. Venkataraman, F. Wudl, B. Xu, R. Venkatramani, H. Ottosson, D. Perepichka, U. Lemmer, P. Skabara, A. Mount and D. Bradley
Faraday Discuss. 174 (2014), 125
Molecular electronics: general discussion
N. V. Golubev and A. I. Kuleff
Phys. Rev. A 90 (2014), 035401
Control of populations of two−level systems by a single resonant laser pulse
K. Gokhberg, P. Kolorenc, A. I. Kuleff and L. S. Cederbaum
Nature 505 (2014), 661
Site− and energy−selective slow−electron production through intermolecular Coulombic decay
E. Fasshauer, M. Förstel, S. Pallmann, M. Pernpointer and U. Hergenhahn
New J. Phys. 16 (2014), 103026
Using ICD for structural analysis of clusters: a case study on NeAr clusters
E. Faßhauer, M. Förstel, S. Pallmann, M. Pernpointner and U. Hergenhahn
New J. Phys. 16 (2014), 103026
Using ICD for structural analysis of clusters: A case study on NeAr clusters
A. D. Dutoi and L. S. Cederbaum
Phys. Rev. A 90 (2014), 023414
Time−resolved pump−probe spectroscopy to follow valence electronic motion in molecules : Application
Y.−C. Chiang, S. Klaiman, F. Otto and L. S. Cederbaum
J. Chem. Phys. 140 (2014), 054104
The exact wavefunction factorization of a vibronic coupling system
L. S. Cederbaum
J. Chem. Phys. 141 (2014), 029902
Erratum: "The exact wavefunction as a product of an electronic and a nuclear wavefunction" [J. Chem. Phys. 138, 224110 (2013)]
I. Brezinova, J. Burgdörfer, A. U. J. Lode, A. I. Streltsov, L. S. Cederbaum, O. E. Alon, L. A. Collins and B. I. Schneider
J. Phys. Conf. Ser. 488 (2014), 012032
Elastic scattering of a Bose−Einstein condensate at a potential landscape
I. Baldea
J. Phys. Chem. C 118 (2014), 8676
Single−Molecule Junctions Based on Bipyridine: Impact of an Unusual Reorganization on the Charge Transport
I. Baldea
Nanotechnology 25 (2014), 455202
Quantifying the relative molecular orbital alignment for molecular junctions with similar chemical linkage to electrodes
I. Baldea
Faraday Discuss. 174 (2014), 37
A quantum chemical study from a molecular transport perspective: ionization and electron attachment energies for species often used to fabricate single−molecule junctions
I. Baldea
RSC Adv. 4 (2014), 33257
Concurrent conductance and transition voltage spectroscopy study of scanning tunneling microscopy vacuum junctions. Does it unravel new physics?
I. Baldea
Phys. Chem. Chem. Phys. 16 (2014), 25942
Electrochemical setup − a unique chance to simultaneously control orbital energies and vibrational properties of single−molecule junctions with unprecedented efficiency
I. Baldea and H. Köppel
J. Nanomater. Mol. Nanotechnol. 3 (2014), 1
From Quantum−Dot Nanorings to Polyacetylene via Small Annulenes. A Full Configuration Interaction Description Based on an Extended Hubbard−Su−Schrieffer−Heeger Model
O. E. Alon, A. I. Streltsov and L. S. Cederbaum
J. Chem. Phys. 140 (2014), 034108
Unified view on linear response of interacting identical and distinguishable particles from multiconfigurational time−dependent Hartree methods
V. K. Voora, L. S. Cederbaum and K. D. Jordan
J. Phys. Chem. Lett. 4 (2013), 849
Existence of a correlation bound s−type anion state of C60
M. Tashiro, N. V. Kryzhevoi, L. S. Cederbaum and M. Ehara
J. Phys. B 46 (2013), 164012
Polarization and site dependence of interatomic relaxation effects in double core hole states
V. Stumpf, P. Kolorenc, K. Gokhberg and L. S. Cederbaum
Phys. Rev. Lett. 110 (2013), 258302
Efficient pathway to neutralization of multiply charged ions produced in Auger processes
M. Schröder, D. Pelaez and H.−D. Meyer
in: High Performance Computing in Science and Engineering '13, ed. W.E. Nagel, D.H. Kröner and M.M. Resch, Springer, Heidelberg (2013)
Numerical studies of the Tunneling Splitting of Malonaldehyde and the Eigenstates of Hydrated Hydroxyde Anion Using MCTDH
M. Ruberti, R. Yun, K. Gokhberg, S. Kopelke, L. S. Cederbaum, F. Tarantelli and V. Averbukh
J. Chem. Phys. 139 (2013), 144107
Total molecular photoionization cross−sections by algebraic diagrammatic construction−Stieltjes−Lanczos method: Benchmark calculations
E. Pradhan, J. L. Carreon−Macedo, J. E. Cuervo, Markus Schröder and Alex Brown
J. Phys. Chem. A 117 (2013), 6925
Ab Initio Potential Energy and Dipole Moment Surfaces for CS₂: Determination of Molecular Vibrational Energies
F. M. Pont, A. Bande and L. S. Cederbaum
Phys. Rev. B 88 (2013), 241304
Controlled energy−selected electron capture and release in double quantum dots
M. Pernpointner and F. Salopiata
J. Phys. B, 46 (2013), 125101
A four−component quadratic vibronic coupling approach to the Renner−Teller Effect in linear triatomic molecules. The 2Π_1/2, 2Π_3/2 manifold of BrCN⁺ and ClCN⁺
D. Pelaez and H.−D. Meyer
J. Chem. Phys. 138 (2013), 014108
The multigrid POTFIT (MGPF) method: Grid representations of potentials for quantum dynamics of large systems
M. Ndong, A. Nauts, L. Joubert−Doriol, H.−D. Meyer, F. Gatti and D. Lauvergnat
J. Chem. Phys. 139 (2013), 204107
Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: general formulation and removal of singularities
Q. Meng and H.−D. Meyer
J. Chem. Phys. 139 (2013), 164709
MCTDH study on vibrational states of the CO/Cu(100) system
Q. Meng and H.−D. Meyer
J. Chem. Phys. 138 (2013), 014313
A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations
R. F. Malenda, F. Gatti, H.−D. Meyer, D. Talbi and A. P. Hickman
Chem. Phys. Lett. 585 (2013), 184
Comparison of the multi−configuration, time−dependent Hartree (MCTDH) method with the Arthurs and Dalgarno coupled−channel method for rotationally inelastic scattering
A.U.J Lode, K. Sakmann, R.A. Doganov, J. Grond, O.E. Alon, A.I. Streltsov and L.S. Cederbaum
in: High Performance Computing in Science and Engineering '13, ed. W.E. Nagel, D.H. Kröner and M.M. Resch, Springer, Heidelberg (2013)
Numerically−Exact Schrödinger Dynamics of Closed and Open Many−Boson Systems with the MCTDHB Package
C. Lévêque, A. Komainda, R. Taieb and H. Köppel
J. Chem. Phys. 138 (2013), 044320
Ab initio quantum study of the photodynamics and absorption spectrum for the coupled 1¹A₂ and 1¹B₁ states of SO₂
A. I. Kuleff, S. Lünnemann and L. S. Cederbaum
Chem. Phys. 414 (2013), 100
Electron−correlation−driven charge migration in oligopeptides
N. V. Kryzhevoi, D. Mateo, M. Pi, M. Barranco and L. S. Cederbaum
Phys. Chem. Chem. Phys., 15 (2013), 18167
Probing the interface of doped isotopically mixed helium droplets by the directional anisotropy of interatomic Coulombic decay
C. M. Krauter, J. Möhring, T. Buckup, M. Pernpointner and M. Motzkus
Phys. Chem. Chem. Phys. 15 (2013), 17846
Ultrafast branching in the excited state of coumarin and umbelliferone
C. M. Krauter, M. Pernpointner and A. Dreuw
J. Chem. Phys. 138 (2013), 044107
Application of the scaled−opposite−spin approximation to algebraic diagrammatic construction schemes of second order
A. Komainda, B. Ostojic and H. Köppel
J. Phys. Chem. A 117 (2013), 8782
Ab initio quantum study of nonadiabatic S1−S2 photodynamics of s−trans butadiene
G. Klatt, R. Xu, M. Pernpointner, L. Molinari, T.−Q. Hung, F. Rominger, S. Hashmi and H. Köppel
Chem. Eur. J. 19 (2013), 3954
Are beta−H eliminations or alkene insertions feasible elementary steps in catalytic cycles involving gold(I) alkyl species or gold(I) hydrides?
S. Klaiman, E. V. Gromov and L. S. Cederbaum
J. Phys. Chem. Lett. 4 (2013), 3319
Extreme correlation effects in the elusive bound spectrum of C₆₀⁻
S. H. Kaufman, J. M. Weber and M. Pernpointner
J. Chem. Phys. 139 (2013), 194310
Electronic structure and UV spectrum of hexachloroplatinate dianions in vacuo
N. Ibrahim, M. H. Vilhelmsen, M. Pernpointner, F. Rominger, A. Stephen and K. Hashmi
Organometallics, 32 (2013), 2576
Gold Phenolate Complexes: Synthesis, Structure and Reactivity
M. M. Hansmann, M. Pernpointner, R. Döpp and A. S. K. Hashmi
Chem. Eur. J. 19 (2013), 15290
A Theoretical DFT−based and an Experimental Study of the Transmetalation Step in Au/Pd Mediated Cross−Coupling Reactions.
G. J. Halasz, A. Vibok, H.−D. Meyer and L. S. Cederbaum
J. Phys. Chem. A 117 (2013), 8528
Effect of Light−Induced Conical Intersection on the Photodissociation Dynamics of the D₂⁺ Molecule
G. Halaz, A. Vibok, N. Moiseyev and L. S. Cederbaum
Phys. Rev. A 88 (2013), 043413
Nuclear−wave−packet quantum interference in the intense laser dissociation of the D2+ molecule
J. Grond, A. I. Streltsov, A. U. J. Lode, K. Sakmann, L. S. Cederbaum and O. E. Alon
Phys. Rev. A 88 (2013), 023606
Excitation spectra of many−body systems by linear response: General theory and applications to trapped condensates
E. V. Gromov, V. S. Reddy, F. Gatti and H. Köppel
J. Chem. Phys. 139 (2013), 234306
Reaction surface approach to multimode vibronic coupling problems: General framework and application to furan
Elke Fasshauer, Markus Pernpointner and Kirill Gokhberg
J. Chem. Phys. 138 (2013), 014305
Interatomic decay of inner−valence ionized states in ArXe clusters: Relativistic approach
E. Faßhauer, M. Pernpointner and K. Gokhberg
J. Chem. Phys. 138 (2013), 014305
Interatomic decay of inner−valence ionized states in ArXe clusters: Relativistic approach.
A. D. Dutoi, K. Gokhberg and L. S. Cederbaum
Phys. Rev. A 88 (2013), 013419
Time−resolved pump−probe spectroscopy to follow valence electronic motion in molecules: Theory
R. A. Doganov, S. Klaiman, O. E. Alon, A. I. Streltsov and L. S. Cederbaum
Phys. Rev. A 87 (2013), 033631
Two trapped particles interacting by a finite−range two−body potential in two spatial dimensions
Ph. V. Demekhin and L. S. Cederbaum
J. Phy. B 46 (2013), 164008
Resonant Auger decay of core−excited CO molecules in intense x−ray laser pulses: the O (1s → Π*) excitation
Ph. V. Demekhin and L. S. Cederbaum
J. Chem. Phys. 139 (2013), 154314
Light−induced conical intersections in polyatomic molecules: General theory, strategies of exploitation, and application
Ph. V. Demekhin and L. S. Cederbaum
Phys. Rev. A 88 (2013), 043414
ac Stark effect in the electronic continuum and its impact on the photoionization of atoms by coherent intense short high−frequency laser pulses
Ph. V. Demekhin, D. Hochstuhl and L. S. Cederbaum
Phys. Rev. A 88 (2013), 023422
Photoionization of hydrogen atoms by coherent intense high−frequency short laser pulses: Direct propagation of electron wave packets on large spatial grids
Ph. V. Demekhin, K. Gokhberg, G. Jabbari, S. Kopelke, A. I. Kuleff and L. S. Cederbaum
J. Phys. B 46 (2013), 021001
Overcoming blockade in producing doubly excited dimers by a single intense pulse and their decay
L. S. Cederbaum
J. Chem. Phys. 138 (2013), 224110
The exact molecular wavefunction as a product of an electronic and a nuclear wavefunction
D. Brox, A. Kiel, S. J. Wörner, M. Pernpointner, P. Comba, B. Martin and D.−P. Herten
PLOS One 8 (2013), e58049
Ensemble and Single−Molecule Studies on Fluorescence Quenching in Transition Metal Bibyridine−Complexes.
Ioan Baldea
Nanoscale 5 (2013), 9222
Transition voltage spectroscopy reveals significant solvent effects on molecular transport and settles an important issue in bipyridine−based junctions
I. Baldea
J. Phys. Chem. C, 117 (2013), 25798
Important Insight into Electron Transfer in Single−Molecule Junctions Based on Redox Metalloproteins from Transition Voltage Spectroscopy
I Baldea, H Köppel and W. Wenzel
Phys. Chem. Chem. Phys. 15 (2013), 1918
(4, 4')−Bipyridine in vacuo and in solvents: A quantum chemical study of a prototypical floppy molecule from a molecular transport perspective
I. Baldea
Electrochem. Commun. 36 (2013), 19
Demonstrating why DFT−calculations for molecular transport in solvents need scissor corrections
O.E. Alon, A.I. Streltsov, K. Sakmann and L.S. Cederbaum
in: Quantum Gases: Finite Temperature and Non−Equilibrium Dynamics (Vol. 1 Cold Atoms Series), ed. N.P. Proukakis, S.A. Gardiner, M.J. Davis and M.H. Szymanska, Im. College Press, London (2013)
Multiconfigurational Time−Dependent Hartree Methods for Bosonic Systems: Theory and Applications
R. Xu, G. Klatt, M. Enders and H. Köppel
J. Phys. Chem. A 116 (2012), 1077
Theoretical evaluation of ethylene insertion into chromium alkyl bonds of Cp−donor−based olefin polymerization catalysts
V. P. Vysotskiy, L. S. Cederbaum, T. Sommerfeld, V. K. Voora and K. D. Jordan
J. Chem. Theory Comput. 8 (2012), 893
Benchmark calculations of the energies for binding excess electrons to water clusters
A. Vibok, A. Csehi, E. Gindensperger, H. Köppel and G. J. Halász
J. Phys. Chem. A 116 (2012), 2629
Quantum dynamics through conical intersections: Combining effective modes and quadratic couplings
J. Jornet Somoza, B. Lasorne, M. Robb, H.−D. Meyer, D. Lauvergnat and F. Gatti
J. Chem. Phys 137 (2012), 084304
A generalised 17−state vibronic−coupling Hamiltonian model for ethylene
N. Sisourat, N. V. Kryzhevoi, P. Kolorenc anf S. Scheit and L. S. Cederbaum
J. Phys.: Conf. Ser. 388 (2012), 012043
Giant Interatomic Coulombic Decay
J. Schirmer
Phys. Rev. A 86 (2012), 012514
Reexamination of the Runge−Gross action−integral−functional
G. Sansone, T. Pfeifer, K. Simeonidis and A. I. Kuleff
Chem. Phys. Chem. 13 (2012), 661
Electron correlation in real time
M. Sala, F. Gatti, D. Lauvergnat and H.−D. Meyer
Phys. Chem. Chem. Phys. 14 (2012), 3791
Effect of the overall rotation on the cis−trans isomerisation of HONO induced by an external field
M. Sala, S. Guerin, F. Gatti, R. Marquardt and H.−D. Meyer
J. Chem. Phys. 136 (2012), 194308
Laser induced enhancement of tunneling in NHD₂
K. Sadri, D. Lauvergnat, F. Gatti and H.−D. Meyer
J. Chem. Phys. 136 (2012), 234112
Numeric kinetic energy operators for molecules in polyspherical coordinates
M. Pernpointner, J. P. Zobel and N. V. Kryzhevoi
Phys. Rev. A 85 (2012), 012505
Strong Configuration Interaction in the Double Ionization Spectra of Noble Gases Studied by the Relativistic Propagator Method
F. Otto, F. Gatti and H.−D. Meyer
Mol. Phys. 110 (2012), 619
Rovibrational energy transfer in collisions of H₂ with D₂. A full−dimensional wave packet propagation study
Ph. Ottiger, S. Leutwyler and H. Köppel
J. Chem. Phys. 136 (2012), 174308
Vibrational quenching of excitonic splittings in H−bonded molecular dimers: The electronic Davydov splittings cannot match experiment
B. Nikoobakht, H. Köppel, E. Gindensperger and L. S. Cederbaum
J. Chem. Phys. 137 (2012), 114110
Efficient computation of adiabatic electronic populations in multi−mode vibronic systems: Theory, implementation, and application
M. Ndong, L. Joubert Doriol, H.−D. Meyer, A. Nauts, F. Gatti and D. Lauvergnat
J. Chem. Phys. 136 (2012), 034107
Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach
S. A. Ndengue, R. Schinke, F. Gatti, H.−D. Meyer and R. Jost
J. Phys. Chem. A 116 (2012), 12271
Ozone Photodissociation: Isotopic and Electronic Branching Ratios for Symmetric and Asymmetric Isotopologues
S. A. Ndengue, R. Schinke, F. Gatti, H.−D. Meyer and R. Jost
J. Phys. Chem. A 116 (2012), 12260
Comparison of the Huggins Band for Six Ozone Isotopologues: Vibrational Levels and Absorption Cross Section
Q. Meng, S. Faraji, O. Vendrell and H.−D. Meyer
J. Chem. Phys. 137 (2012), 134302
Full dimensional quantum−mechanical simulations for the vibronic dynamics of diflurorbenzene radical cation isomers using the multilayer multiconfiguration time−dependent Hartree method
A. U. Lode, A. I. Streltsov, K. Sakmann, O. E. Alon and L. S. Cederbaum
Proc. Natl. Acad. Sci. 109 (2012), 13521
How an interacting many−body system tunnels through a potential barrier to open space
A. U. J. Lode, K. Sakmann, O. E. Alon, L. S. Cederbaum and A. I. Streltsov
Phys. Rev. A 86 (2012), 063606
Numerically exact quantum dynamics of bosons with time−dependent interactions of harmonic type
A. I. Kuleff, S. Lünnemann and L. S. Cederbaum
Chem. Phys. 399 (2012), 245
Ultrafast reorganization of the hole charge created upon outer−valence ionization of porphyrins
N. V. Kryzhevoi and L. S. Cederbaum
J. Phys. Chem. Lett. 3 (2012), 2733
Exploring protonation and deprotonation effects with Auger electron spectroscopy
N. V. Kryzhevoi, M. Tashiro, M. Ehara and L. S. Cederbaum
J. Chem. Phys. 137 (2012), 154316
Interatomic relaxation effects in double core ionization of chain molecules
S. Kopec, Ph. Ottiger, S. Leutwyler and H. Köppel
J. Chem. Phys. 137 (2012), 184312
Vibrational quenching of excitonic splittings in H−bonded molecular dimers: Adiabatic description and effective mode approximation
S. Kopelke, Y.−C. Chiang, K. Gokhberg and L. S. Cederbaum
J. Chem. Phys. 137 (2012), 034302
Quenching molecular photodissociation by intermolecular Coulombic decayâ
L. Joubert−Doriol, B. Lasorne, F. Gatti, M. Schröder, O. Vendrell and H.−D. Meyer
Comp. Theor. Chem. 990 (2012), 75
Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time−dependent Hartree (MCTDH) algorithm
G. J. Halász, M. Sindelka, N. Moiseyev, L. S. Cederbaum and A. Vibók
J. Phys. Chem. A 116 (2012), 2636
Light−induced conical intersections: Topological phase, wave packet dynamics, and molecular alignment
G. J. Halasz, A. Vibok, M. Sindelka, L. S. Cederbaum and N. Moiseyev
Chem. Phys. 399 (2012), 146
The effect of light−induced conical intersections on the alignment of diatomic molecules
G. J. Halasz, A. Vibok, N. Moiseyev and L. S. Cederbaum
J. Phys. B 45 (2012), 135101
Light−induced conical intersections for short and long laser pulses: Floquet and rotating wave approximations versus numerical exact results
J. Grond, A. I. Streltsov, L. S. Cederbaum and O. E. Alon
Phys. Rev. A 86 (2012), 063607
Excitation spectra of fragmented condensates by linear response: General theory and application to a condensate in a double−well potential
E. V. Gromov, I. Burghardt, H. Köppel and L. S. Cederbaum
J. Photochem. Photobiol. A 234 (2012), 123
Native hydrogen bonding network of the photoactive yellow protein (PYP) chromophore: Impact on the electronic structure and photoinduced isomerization
S. Gomez−Carrasco and H. Köppel
J. Chem. Sci. 124 (2012), 247
Quantum dynamical study of low−energy photoelectron bands of 2−phenylethyl−N,N−dimethylamine
S. Faraji and H. Köppel
J. Chem. Phys. 137 (2012), 22A531
Multi−state interactions in the 1,2,3−trifluorobenzene radical cation
M. Eroms, M. Jungen and H.−D. Meyer
J. Phys. Chem. A 116 (2012), 11140
Vibronic coupling effects in resonat Auger spectra of H₂O
A. Deuchert, K. Sakmann, A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. A86 (2012), 013618
Dynamics and symmetries of a repulsively bound atom pair in an infinite optical lattice
Ph. V. Demekhin and L. S. Cederbaum
Phys. Rev. Lett 108 (2012), 253001
Dynamic interference of photoelectrons produced by high−frequency laser pulses
Ph. V. Demekhin and L. S. Cederbaum
Phys. Rev. A 86 (2012), 063412
Coherent intense resonant laser pulses lead to interference in the time domain seen in the spectrum of the emitted particles
D. Davis, V. P. Vysotskiy, Y. Sajeev and L. S. Cederbaum
Angew. Chem. Int. Ed. 51 (2012), 8003
A one−step four−bond−breaking reaction catalyzed by an electron
Y.−C. Chiang, F. Otto, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 136 (2012), 114111
Kinetic energy release in fragmentation processes following electron emission: A time−dependent approach
I. Brezinova, A. U. Lode, A. I. Streltsov, O. E. Alon, L. S. Cederbaum and J. Burgdörfer
Phys. Rev. A86 (2012), 013630
Wave chaos as signature for depletion of a Bose−Einstein condensate
S. Bhattacharya, A. Kirwai, A. N. Panda and H.−D. Meyer
J. Chem. Sci 124 (2012), 65
Full dimensional quantum scattering study of the H₂ + CN reaction
I. Baldea
J. Am. Chem. Soc. 134 (2012), 7958
Interpretation of stochastic events in single−molecule measurements of conductance and transition voltage spectroscopy
I. Baldea
Chem. Phys. 400 (2012), 65
Effects of stochastic fluctuations at molecule−electrode contacts in transition voltage spectroscopy
I. Baldea
Europhys. Lett. 99 (2012), 47002
Extending the Newns−Anderson model to allow nanotransport studies through molecules with floppy degrees of freedom
I. Baldea and H. Köppel
Phys. Stat. Solidi (b) 249 (2012), 1791
Transition voltage spectroscopy in vacuum break junction: the standard tunneling barrier model and beyond
I. Baldea
Europhys. Lett. 98 (2012), 17010
Transition voltage spectroscopy in vacuum break junction: Possible role of surface states
I. Baldea and H. Köppel
Phys. Lett. A 376 (2012), 1645
A physical limitation of the Wigner ``distribution'' function in molecular transport
I. Baldea and H. Köppel
Phys. Lett. A 376 (2012), 1472
Evidence on single−molecule transport in electrostatically−gated molecular transistors
I. Baldea
J. Phys. Chem. Solids 73 (2012), 1151
Transition voltage spectroscopy: Artefacts of the Simmons approach
I. Baldea
Phys. Rev. B 85 (2012), 035442
Ambipolar transition voltage spectroscopy: Analytical results and experimental agreement
V. Averbukh, L.S. Cederbaum, P.V. Demekhin, S. Scheit, P. Kolorenc, Y.−C. Chiang, K. Gokhberg, S. Kopelke, N.V. Kryzhevoi, A.I. Kuleff, N. Sisourat and S.D. Stoychev
in: Dynamical Processes in Atomic and Molecular Physics, ed. G. Ogurtsov and D. Dowek, Bentham Science Publishers, Sharjah (2012)
Interatomic Electronic Decay Processes in Clusters
O. E. Alon, A. I. Streltsov, K. Sakmann, A. U. J. Lode, J. Grond and L. S. Cederbaum
Chem. Phys. 401 (2012), 2
Recursive formulation of the multiconfigurational time−dependent Hartree Method for fermions, bosons and mixtures thereof in terms of one−body density operators
H.−D. Meyer
WIREs Comp. Mol. Sci. 2 (2012), 351
Studying molecular quantum dynamics with the multiconfiguration time−dependent Hartree method
V. P. Vysotskiy and L. S. Cederbaum
J. Chem. Theory Comput. 7 (2011), 320
Accurate quantum chemistry in single precision arithmetic: Correlation energy
O. Vendrell and H.−D. Meyer
J. Chem. Phys. 134 (2011), 044135
Multilayer multiconfiguration time−dependent Hartree method: Implementation and applications to a Henon−Heiles Hamiltonian and to pyrazine
Y. Velkov, T. Miteva, N. Sisourat and J. Schirmer
J. Chem. Phys. 135 (2011), 154113
Intermediate state representation approach to physical properties of dicationic states
A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. Lett. 106 (2011), 240401
Swift loss of coherence of soliton trains in attractive Bose−Einstein condensates
A. I. Streltsov, K. Sakmann, O. E. Alon and L. S. Cederbaum
Phys. Rev. A 83 (2011), 043604
Accurate multi−boson long−time dynamics in triple−well periodic traps
S. D. Stoychev, A. I. Kuleff and L. S. Cederbaum
J. Am. Chem. Soc. 133 (2011), 6817
Intermolecular Coulombic decay in small biochemically relevant hydrogen−bonded systems
M. Sindelka, N. Moiseyev and L. S. Cederbaum
J. Phys. B 44 (2011), 045603
Strong impact of light−induced conical intersections on the spectrum of diatomic molecules
M. Schröder, F. Gatti and H.−D. Meyer
J. Chem. Phys. 134 (2011), 234307
Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time−dependent Hartree approach
K. Sakmann, A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. A 84 (2011), 053622
Number fluctuations of cold, spatially split bosonic objects
K. Sakmann, A. I. Streltsov, O. E. Alon and L. S. Cederbaum
New J. Phys. 13 (2011), 043003
Optimal time−dependent lattice models for nonequilibrium dynamics
K. Sakai, S. Stoychev, T. Ouchi, I. Higuchi, M. Schöffler, T. Mazza, H. Fukuzawa, K. Nagaya, M. Yao, Y. Tamenori, A. I. Kuleff, N. Saito and K. Ueda
Phys. Rev. Lett. 106 (2011), 033401
Electron−transfer−mediated decay and interatomic Coulombic decay from the triply ionized states in argon dimers
W. Pokapanich, N. V. Kryzhevoi, N. Ottosson, S. Svensson, L. S. Cederbaum, G. Öhrwall and O. Björneholm
J. Am. Chem. Soc. 133 (2011), 13430
Ionic−charge dependence of the intermolecular Coulombic decay time scale for aqueous ions probed by the core−hole clock
M. Pernpointner, A. I. Kuleff and L. S. Cederbaum
in: Modeling of Molecular Properties, ed. P. Comba, Wiley, Weinheim (2011)
Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches
T. Ouchi, K. Sakai, H. Fukuzawa, I. Higuchi, Ph. V. Demekhin, Y.−C. Chiang, S. D. Stoychev, A. I. Kuleff, T. Mazza, M. Schöffler, K. Nagaya, M. Yao, Y. Tamenori, N. Saito and K. Ueda
Phys. Rev. A 83 (2011), 053415
Interatomic Coulombic decay following Ne 1s Auger decay in NeAr
T. Ouchi, K. Sakai, H. Fukuzawa, X.−J. Liu, I. Higuchi, Y. Tamenori, K. Nagaya, H. Iwayama, M. Yao, D. Zhang, D. Ding, A. I. Kuleff, S. D. Stoychev, Ph. V. Demekhin, N. Saito and K. Ueda
Phys. Rev. Lett. 107 (2011), 053401
Three−electron interatomic Coulombic decay from the inner−valence double−vacancy states in NeAr
B. Nikoobakht, H. Köppel, E. Gindensperger and L. S. Cederbaum
J. Chem. Phys. 135 (2011), 174110
Efficient computation of adiabatic populations in multi−mode Jahn−Teller systems through the use of effective vibrational modes
A. I. Kuleff and L. S. Cederbaum
Phys. Rev. Lett. 106 (2011), 053001
Radiation generated by the ultrafast migration of a positive charge following the ionization of a molecular system
N. V. Kryzhevoi and L. S. Cederbaum
J. Phys. Chem. B 115 (2011), 5441
Nonlocal effects in the core ionization and Auger spectra of small ammonia clusters
N. V. Kryzhevoi and L. S. Cederbaum
Angew. Chem. Int. Ed 50 (2011), 1306
Using pH value to control intermolecular electronic decay
N. V. Kryzhevoi, R. Santra and L. S. Cederbaum
J. Chem. Phys. 135 (2011), 084302
Inner−shell single and double ionization potentials of aminophenol isomers
H. Köppel, L.S. Cederbaum and S. Mahapatra
in: Handbook of high resolution spectroscopy, ed. M. Quack and F. Merkt, Wiley, Chichester (2011)
Theory of the Jahn−Teller effect
S. Kopelke, K. Gokhberg, V. Aberbukh, F. Tarantelli and L. S. Cederbaum
J. Chem. Phys. 134 (2011), 094107
Ab initio interatomic decay widths of excited states by applying Stieltjes imaging to Lanczos pseudospectra
S. Kopelke, K. Gokhberg, L. S. Cederbaum, F. Tarantelli and V. Averbukh
J. Chem. Phys. 134 (2011), 024106
Autoionization widths by Stieltjes imaging applied to Lanczos pseudospectra
M. Kayanuma, C. Daniel, H. Köppel and E. Gindensperger
Coord. Chem. Reviews 255 (2011), 2693
Photophysics of isomerizable Re(I) complexes: A theoretical analysis
D. M. P. Holland, A. W. Potts, L. Karlsson, I. L. Zaytseva, A. B. Trofimov, E. V. Gromov and J. Schirmer
J. Phys. B 43 (2011), 135101
The experimental and theoretical study of the valence shell photoelectron spectrum of bromochlorofluoromethane
A. S. K. Hashmi, A. M. Schuster, S. Litters, F. Rominger and M. Pernpointner
Chem. Eur. J. 17 (2011), 5661
Gold Catalysis: 1,3−Oxazines by Cyclisation of Allene Amides
A. S. K. Hashmi, M. Pernpointner and M. M. Hansmann
Faraday Discuss. 152 (2011), 179
Theoretical insights into the superior activity of gold catalysts and reactions of organogold intermediates with electrophiles
G. Halász, A. Papp, E. Gindensperger, H. Köppel and A. Vibók
Prog. Theor. Chem. Phys. 16 (2011), 287
Short−time dynamics through conical intersections in macrosystems: Quadratic coupling extension
G. J. Halász, Á. Vibók, M. Sindelka, N. Moiseyev and L. S. Cederbaum
J. Phys. B 44 (2011), 175102
Conical intersections induced by light: Berry phase and wave packet dynamics
E. V. Gromov, I Burghardt, H. Köppel and L. S. Cederbaum
J. Phys. Chem. A 115 (2011), 9237
Photoinduced isomerization of the photoactive yellow protein (PYP) chromophore: Interplay of two torsions, a HOOP mode and hydrogen bonding
E. V. Gromov, C. Lévêque, F. Gatti, I. Burghardt and H. Köppel
J. Chem. Phys. 135 (2011), 164305
Ab initio quantum dynamical study of photoinduced ring−opening in furan
S. Gomez−Carrasco and H. Köppel
Faraday Discuss. 150 (2011), 156−158
Theoretical treatment of five strongly coupled electronic states of formaldehyde
S. Faraji, S. Gómez−Carrasco and H. Köppel
in: Conical Intersections: Theory, Computation and Experiment, ed. W. Domcke and D.R. Yarkony and H. Köppel, World Scientific, Singapore (2011)
Multistate vibronic dynamics and multiple conical intersections
S. Faraji, M. Vazdar, V. S. Reddy, M. Eckert−Maksic, H. Lischka and H. Köppel
J. Chem. Phys. 135 (2011), 154310
Ab initio quantum dynamical study of the multi−state nonadiabatic photodissociation of pyrrole
T. Ernst, D. W. Hallwood, J. Gulliksen, H.−D. Meyer and J. Brand
Phys. Rev. A 84 (2011), 023623
Simulating strongly correlated multiparticle systems in a truncated Hilbert space
A. D. Dutoi and L. S. Cederbaum
J. Phys. Chem. Lett. 2 (2011), 2300
An excited electron avoiding a positive charge
A. D. Dutoi, M. Wormit and L. S. Cederbaum
J. Chem. Phys. 134 (2011), 024303
Ultrafast charge separation driven by differential particle and hole mobilities
R. Döpp, C. Lothschütz, T. Wurm, M. Pernpointner, S. Keller, F. Rominger and A. S. K. Hashmi
Organometallics 30 (2011), 5894
Gold Catalysis: Hydrolysis of Di(alkoxy)carbenium Ion Intermediates as a Sensor for the Electronic Properties of Gold(I) Complexes.
W. Domcke, D.R. Yarkony and H. Köppel, eds.
Conical Intersections: Theory, Computation and Experiment,
World Scientific, Singapore (2011)
Ph. V. Demekhin, S. D. Stoychev, A. I. Kuleff and L. S. Cederbaum
Phys. Rev. Lett. 107 (2011), 273002
Exploring interatomic Coulombic decay by free electron lasers
Ph. V. Demekhin, Y.−C. Chiang and L. S. Cederbaum
Phys. Rev. A 84 (2011), 033417
Resonant Auger decay of the core−excited C*O molecule in intense x−ray laser fields
Ph. V. Demekhin and L. S. Cederbaum
Phys. Rev. A 83 (2011), 023422
Strong interference effects in the resonant Auger decay of atoms induced by intense x−ray fields
D. Davis, V. P. Vysotskiy, Y. Sajeev and L. S. Cederbaum
Angew. Chem. Int. Ed. 50 (2011), 4119
Electron impact catalytic dissociation: Two−bond breaking by a low−energy catalytic electron
Y.−C. Chiang, F. Otto, H.−D. Meyer and L. S. Cederbaum
Phys. Rev. Lett. 107 (2011), 173001
Interrelation between the distributions of kinetic energy release and emitted electron energy following the decay of electronic states
L. S. Cederbaum, Y.−C. Chiang, Ph. V. Demekhin and N. Moiseyev
Phys. Rev. Lett. 106 (2011), 123001
Resonant Auger decay of molecules in intense x−ray laser fields: Light−induced strong nonadiabatic effects
I. Burghardt, K. Hughes, R. Martinazzo, H. Tamura, E. Gindensperger, H. Köppel and L. S. Cederbaum
in: Conical Intersections: Theory, Computation and Experiment, ed. W. Domcke and D.R. Yarkony and H. Köppel, World Scientific, Singapore (2011)
Conical Intersections coupled to an Environment
L. Blancafort, F. Gatti and H.−D. Meyer
J. Chem. Phys. 135 (2011), 134303
Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy
S. Bhattacharya, A. N. Panda and H.−D. Meyer
J. Chem. Phys. 135 (2011), 194302
Cross sections and rate constants for OH+H₂ reaction on three different potential energy surfaces for ro−vibrational excited reagents
V. G. Bezchastnov, V. P. Vysotskiy and L. S. Cederbaum
Phys. Rev. Lett. 107 (2011), 133401
Anions of xenon clusters bound by long−range correlations
A. Bande, K. Gokhberg and L. S. Cederbaum
J. Chem. Phys. 135 (2011), 144112
Dynamics of interatomic Coulombic decay in quantum dots
I. Baldea and H. Köppel
Phys. Rev. B 84 (2011), 037305
Reply to "Comment on 'Critical analysis of a variational method used to describe molecular electron transport'"
V. Averbukh, Ph. V. Demekhin, P. Kolorenc, S. Scheit, S. D. Stoychev, A. I. Kuleff, N. Sisourat and L. S. Cederbaum
J. Electron Spectrosc. 183 (2011), 36
Interatomic electronic decay processes in singly and multiply ionized clusters
R. Xu, G. Klatt, H. Wadepohl and H. Köppel
Inorg. Chem. 49 (2010), 3289
Hydrogen scrambling in [(C₅R₅)(L)M(H)(C₂H₄)]+ (M=Co, Rh). Relation of experimental kinetic data to the barriers of the elementary reaction steps
V. P. Vysotskiy and L. S. Cederbaum
J. Chem. Phys. 132 (2010), 044110
On the Cholesky decomposition for electron propagator methods: General aspects and application on C₆₀
O. Vendrell, S. D. Stoychev and L. S. Cederbaum
ChemPhysChem 11 (2010), 1006
Generation of highly damaging H₂O⁺ radicals by inner valence shell ionization of water
M. C. Tsatsos, A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. A 82 (2010), 033613
Fragmented many−body states of definite angular momentum and stability of attractive three−dimensional condensates
M. Tashiro, M. Ehara, H. Fukuzawa, K. Ueda, Ch. Buth, N. V. Kryzhevoi and L. S. Cederbaum
J. Chem. Phys. 132 (2010), 184302
Molecular double core hole electron spectroscopy for chemical analysis
A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. A 81 (2010), 022124
General mapping for bosonic and fermionic operators in Fock space
S. D. Stoychev, A. I. Kuleff and L. S. Cederbaum
J. Chem. Phys. 133 (2010), 154307
On the intermolecular Coulombic decay of singly and doubly ionized states of water dimer
T. Sommerfeld, B. Bhattarai, V. P. Vysotkiy and L. S. Cederbaum
J. Chem. Phys. 133 (2010), 114301
Correlation−bound anions of NaCl Clusters
N. Sisourat, N. V. Kryzhevoi, P. Kolorenc, S. Scheit, T. Jahnke and L. S. Cederbaum
Nature Physics 6 (2010), 508
Ultralong−range energy transfer by interatomic Coulombic decay in an extreme quantum system
N. Sisourat, H. Sann, N. V. Kryzhevoi, P. Kolorenc, T. Havermeier, F. Sturm, T. Jahnke, H.−K. Kim, R. Dörner and L. S. Cederbaum
Phys. Rev. Lett. 105 (2010), 173401
Interatomic electronic decay driven by nuclear motion
N. Sisourat, N. V. Kryzhevoi, P. Kolorenc, S. Scheidt and L. S. Cederbaum
Phys. Rev. A 82 (2010), 053401
Impact of nuclear dynamics on interatomic Coulombic decay in He dimer
J. Schirmer
Phys. Rev. A 82 (2010), 052510
Modifying the variational principle in the action−integral−functional derivation of time−dependent density−functional theory
K. Sakmann, A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. A 82 (2010), 013620
Quantum dynamics of attractive versus repulsive Josephson junctions: Bose−Hubbard and full−Hamiltonian results
M. Pernpointner
J. Phys. B 43 (2010), 205102
The four−component two−particle propagator for the calculation of double ionization spectra of heavy−element compounds: I. Method
S. A. Ndengue, F. Gatti, R. Schinke, H.−D. Meyer and R. Jost
J. Phys. Chem. A 114 (2010), 9855
Absorption cross section of ozone Isotopologues calculated with the multiconfiguration time−dependent Hartree (MCTDH) method: I. The Hartley and Huggins bands
S. Mark, A. Kurek, R. Mülhaupt, R. Xu, G. Klatt, H. Köppel and M. Enders
Angew. Chem. Int. Ed. 49 (2010), 8751
Hydridoboranes as modifiers for single−site organochromium catalysts: from low− to ultrahigh−molecular−weight polyethylene
A. U. J. Lode, A. I. Streltsov, O. E. Alon, H.−D. Meyer and L. S. Cederbaum
J. Phys. B 43 (2010), 029802
Corrigendum: Exact decay and tunnelling dynamics of interacting few−boson systems
B. Lasorne, M. A. Robb, H.−D. Meyer and F. Gatti
Chem. Phys. 377 (2010), 30
The electronic excited states of ethylene with large−amplitude deformations: A dynamical symmetry group investigation
A. I. Kuleff, S. Lünnemann and L. S. Cederbaum
J. Phys. Chem. A. 114 (2010), 8676
Ultrafast charge migration following valence ionization of 4−Methylphenol: Jumping over the aromatic ring
A. I. Kuleff, K. Gokhberg, S. Kopelke and L. S. Cederbaum
Phys. Rev. Lett. 105 (2010), 043004
Ultrafast interatomic electronic decay in multiply excited clusters
C. M. Krauter, A. S. K. Hashmi and M. Pernpointner
ChemCatChem. 2 (2010), 1226
New insight into gold(I)−catalyzed hydration of alkynes: proton transfer
P. Kolorenc, N. V. Kryzhevoi, N. Sisourat and L. S. Cederbaum
Phys. Rev. A 82 (2010), 013422
Interatomic Coulombic decay in a He dimer: Ab initio potential energy curves and decay widths
E. V. Gromov, A. B. Trofimov, F. Gatti and H. Köppel
J. Chem. Phys. 133 (2010), 164309
Theoretical study of photoinduced ring−opening in furan
S. Gómez−Carrasco, T. Müller and H. Köppel
J. Phys. Chem. A 114 (2010), 11436
Ab initio study of the VUV−induced multistate photodynamics of formaldehyde
K. Gokhberg and L. S. Cederbaum
Phys. Rev. A 82 (2010), 052707
Interatomic Coulombic electron capture
K. Gokhberg, S. Kopelke, N. V. Kryzhevoi, P. Kolorenc and L. S. Cederbaum
Phys. Rev. A 81 (2010), 013417
Dependence of interatomic decay widths on the symmetry of the decaying state: Analytical expressions and ab initio results
E. Gindensperger, H. Köppel and C. Daniel
Chem. Commun. 46 (2010), 8225
Mechanism of visible−light photoisomerization of a rhenium(I) carbonyl−diimine complex
V. Feyer, O. Plekan, R. Richter, M. Coreno, M. de Simone, K. C. Prince, A. B. Trofimov, I. L. Zaytseva and J. Schirmer
J. Phys. Chem. A 114 (2010), 10270
Tautomerism in cytosine and uracil: A theoretical and experimental X−ray absorption and resonant Auger study
E. Faßhauer, N. V. Kryzhevoi and M. Pernpointner
J. Chem. Phys. 133 (2010), 014303
Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Xe: A four−component relativistic treatment
M. Eroms, M. Jungen and H.−D. Meyer
J. Phys. Chem. A 114 (2010), 9893
Nonadiabatic Nuclear Dynamics after Valence Ionization of H₂O
A. D. Dutoi, L. S. Cederbaum, M. Wormit, J. H. Starcke and A. Dreuw
J. Chem. Phys. 132 (2010), 144302
Tracing molecular electronic excitation dynamics in real time and space
Y.−C. Chiang, P. V. Demekhin, A. I. Kuleff, S. Scheit and L. S. Cederbaum
Phys. Rev. A 81 (2010), 032511
Linewidth and lifetime of atomic levels and the time evolution of spectra and coincidence spectra
M. Brill, O. Vendrell and H.−D. Meyer
in: High Performance Computing in Science and Engineering 09, ed. W. E. Nagel and D. B. Kröner and M. Resch, Springer, Heidelberg (2010)
Distributed Memory Parallelisation of the Multi−Configuration Time−Dependent Hartree Method
S. Bhattacharya, A. N. Panda and H.−D. Meyer
J. Chem. Phys. 132 (2010), 214304
Multiconfiguration time−dependent Hartree approach to study the OH+H₂ reaction
V. G. Bezchastnov, M. Pernpointner, P. Schmelcher and L. S. Cederbaum
Phys. Rev. A 81 (2010), 062507
Nonadditivity and anisotropy of the polarizability of clusters: Relativistic finite−field calculations for the Xe dimer
I. Baldea, H. Köppel and L. S. Cederbaum
Phys. Stat. Solidi C7 11-12 (2010), 2671
Characterization of assembled quantum dots and single−electron transistors by photoemission and photoabsorption
I. Baldea and L. S. Cederbaum
in: Handbook of Nanophysics (Nanotubes and Nanowires), ed. K. Sattler, Taylor and Francis, Boca Raton (2010)
Quantum−dot nanorings
I. Bâldea and H. Köppel
Phys. Rev. B 81 (2010), 193401
Sources of negative differential resistance in electric nanotransport
I. Baldea
Chem. Phys. 377 (2010), 15
Revealing molecular orbital gating by transition voltage spectroscopy
I. Bâldea and H. Köppel
Phys. Rev. B 81 (2010), 125322
Single−electron transistors studied by microwave and far−infrared absorption: Theoretical results and experimental proposal
I. Bâldea and H. Köppel
Phys. Rev. B 82 (2010), 087302
Reply to ''Comment on 'Electron transport through correlated molecules computed using the time−independent Wigner function: two critical tests' ''
I. Bâldea, H. Köppel, R. Maul and W. Wenzel
J. Chem. Phys. 133 (2010), 014108
Applying the extended molecule approach to correlated electron transport: Important insight from model calculations
A. I. Kuleff, S. Lünnemann and L. S. Cederbaum
in: Ultrafast Phenomena XVI, ed. P. Corkum and S. De Silvestri and K. Nelson and E. Riedle and R. W. Schoenlein, Springer, (2009)
Ultrafast charge migration following ionization in oligopeptides
I. L. Zaytseva, A. B. Trofimov, J. Schirmer, O. Plekan, V. Feyer, R. Richter, M. Coreno and K. C. Prince
J. Phys. Chem. A 113 (2009), 15142
Theoretical and experimental study of valence−shell ionization spectra of guanine
Y. Sajeev, V. Vysotskiy, L. S. Cederbaum and N. Moiseyev
J. Chem. Phys. 131 (2009), 211102
Continuum remover−complex absorbing potential: Efficient removal of the nonphysical stabilization points
G. A. Worth, H. Köppel, E. Gindensperger and L. S. Cederbaum
in: Multidimensional Quantum Dynamics: MCTDH Theory and Applications, ed. H.-D. Meyer and F. Gatti and G. A. Worth, Wiley−VCH, Weinheim (2009)
Multidimensional non−adiabatic dynamics
S. Woittequand, C. Toubin, M. Monerville, S. Briquez, B. Pouilly and H.−D. Meyer
J. Chem. Phys. 131 (2009), 194303
Multiconfiguration time−dependent Hartree and classical dynamics studies of the photodissociation of HF and HCL molecules adsorbed on ice: Extension to three dimensions
S. Woittequand, D. Duflot, M. Monnerville, B. Pouilly, C. Toubin, S. Briquez and H.−D. Meyer
J. Chem. Phys 131 (2009), 049905
Erratum: ``Classical and quantum studies of the photodissociation of a HX (X = Cl, F) molecule adsorbed on ice'' [J. Chem. Phys. 127, 164717 (2007)]
D. B. Werz, G. Klatt, J. A. Raskatov, H. Köppel and R. Gleiter
Organometallics 28 (2009), 1675−1682
CpCo−Mediated Reactions of Cyclopropenones: A DFT Study
C. Wang, P. G. Kevrekidis, N. Whitaker, D. J. Frantzeskakis, S. Middelkamp and P. Schmelcher
Physica D 238 (2009), 1362−1371
Bose−Einstein Condensates in Collisionally Inhomogeneous Double Well Potentials
C. Wang, P. G. Kevrekidis, N. Whitaker, T. J. Alexander, E. A. Ostrovskaya, Yu. S. Kivshar, D. Frantzeskakis and P. Schmelcher
J. Phys. A 42 (2009), 035201
Spinor Condensates in Double Well Potentials
O. Vendrell, F. Gatti and H.−D. Meyer
Angew. Chem. Int. Ed. 48 (2009), 352
Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation
O. Vendrell, M. Brill, F. Gatti, D. Lauvergnat and H.−D. Meyer
J. Chem. Phys. 130 (2009), 234305
Full dimensional (15D) quantum−dynamical simulation of the protonated water dimer III: mixed Jacobi−valence parametrization and benchmark results for the zero−point energy, vibrationally excited states and infrared spectrum
O. Vendrell, F. Gatti and H.−D. Meyer
J. Chem. Phys. 131 (2009), 034308
Full dimensional (15D) quantum−dynamical simulation of the protonated water dimer IV: Isotope effects in the infrared spectra of D(D₂O)₂⁺, H(D₂O)₂⁺ and D(H₂O)₂⁺ isotopologues
A. I. Streltsov, O. E. Alon and L. S. Cederbaum
J. Phys. B 42 (2009), 091004
Efficient generation and properties of mesoscopic quantum superposition states in an attractive Bose−Einstein condensate threaded by a potential barrier
J. Seibt, T. Winkler, K. Renziehausen, V. Dehm, F. Würthner, H.−D. Meyer and V. Engel
J. Phys. Chem. 113 (2009), 13475
Vibronic transitions and quantum dynamics in molecular oligomers: A theoretical analysis with an application to aggregates of perylene bisimides
J. Schirmer and F. Mertins
Theor. Chem. Acc. 125 (2009), 145
Review of biorthogonal coupled cluster representations for electronic excitation
R. Santra, N. V. Kryzhevoi and L. S. Cederbaum
Phys. Rev. Lett. 103 (2009), 013002
X−Ray two−photon photoelectron spectroscopy: A theoretical study of inner−shell spectra of the organic para−aminophenol molecule
K. Sakmann, A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. Lett. 103 (2009), 2206011
Exact quantum dynamics of a Bosonic Josephson Junction
W. Pokapanich, H. Bergersen, I. L. Bradeanu, R. R. T. Marinho, A. Lindblad, S. Legendre, A. Rosso, S. Svensson, O. Björneholm, M. Tchaplyguine, G.Öhrwall, N. V. Kryzhevoi and L. S. Cederbaum
J. Am. Chem. Soc. 131 (2009), 7264
Auger electron spectroscopy as a probe of the solution of aqueous ions
O. Plekan, V. Feyer, R. Richter, M. Coreno, G. Vall−Illosera, K. C. Prince, A. B. Trofimov nd I. L. Zaytseva, T. E. Moskovskaya, E. V. Gromov and J. Schirmer
J. Phys. Chem. A 113 (2009), 9376
An experimental and theoretical core−level study of tautomerism in guanine
M. Pernpointner and A. S. K. Hashmi
J. Chem. Theory Comput. 5 (2009), 2717
A fully relativistic, comparative investigation of gold and platinum alkyne complexes of relevance for the catalysis of nucleophilic additions to alkynes
M. Pernpointner, T. Rapps and L. S. Cederbaum
J. Chem. Phys. 131 (2009), 044322
Jahn−Teller distortions in the photodetachment spectrum of PtCl : A four−component relativistic study
F. Otto, F. Gatti and H.−D. Meyer
J. Chem. Phys. 131 (2009), 049901
Erratum: ``Rotational excitations in para−H₂ + para−H₂ collisions: Full− and reduced−dimensional quantum wave packet studies comparing different potential energy surfaces''
P. Ottiger, S. Leutwyler and H. Köppel
J. Chem. Phys. 131 (2009), 204308
S1/S2 excitonic splittings and vibronic coupling in the excited state of the jet−cooled 2−aminopyridine dimer
B. S. Monozon and P. Schmelcher
Phys. Rev. B 79 (2009), 165314
Resonant Franz−Keldysh Exciton Effect in a Narrow Biased Quantum Wire in the Presence of Strong Magnetic Fields
H.−D. Meyer, F. Gatti and G. A. Worth, eds.
Multidimensional Quantum Dynamics: MCTDH Theory and Applications,
Wiley−VCH, Weinheim (2009)
M. Mayle, I. Lesanovsky and P. Schmelcher
Phys. Rev. A (R) 79 (2009), 041403
Mapping the Composite Character of Magnetically Trapped Rydberg Atoms
S. Lünnemann, A. I. Kuleff and L. S. Cederbaum
J. Chem. Phys. 130 (2009), 154305
Ultrafast electron dynamics following outer−valence ionization: The impact of low−lying relaxation satellite states
A. U. J. Lode, A. I. Streltsov, O. E. Alon, H.−D. Meyer and L. S. Cederbaum
J. Phys. B 42 (2009), 044018
Exact decay and tunneling dynamics of interacting few boson systems
A. I. Kuleff and A. Dreuw
J. Chem. Phys. 130 (2009), 034102
Theoretical description of charge migration with a single Slater−determinant and beyond
N. V. Kryzhevoi and L. S. Cederbaum
J. Chem. Phys. 130 (2009), 084302
Core ionization of Na+ microsolvated in water and ammonia
K. Kreidi, P. V. Demekhin, T. Jahnke, T. Weber, T. Havermeier, X.−J. Liu, Y. Morisita, S. Schössler, L. P. H. Schmidt, M. Schöffler, M. Odenweller, N. Neumann, L. Foucar, J. Titze, B. Ulrich, F. Sturm, C. Stuck, R. Wallauer, S. Voss, I. Lauter, H. K. Kim, M. Rudloff, H. Fukuzawa, G. Prümper, N. Saito, K. Ueada, A. Czasch, O. Jagutzki, H. Schmidt−Böcking, S. Scheit, L. S. Cederbaum and R. Dörner
Phys. Rev. Lett. 103 (2009), 033001
Photo− and Auger−electron recoil induced dynamics of interatomic Coulombic decay
H. Köppel, H. Barentzen and D. R. Yarkony, eds.
The Jahn−Teller Effect: Fundamentals and Applications in Physics and Chemistry, Springer Series in Chemical Physics 97
Springer, Heidelberg (2009)
S. Kopelke, K. Gokhberg, L. S. Cederbaum and V. Averbukh
J. Chem. Phys. 130 (2009), 144103
Calculation of resonant interatomic Coulombic decay widths of inner−valence−excited states delocalized due to inversion symmetry
R. Gonzalez−Ferez and P. Schmelcher
New J. Phys. 11 (2009), 055013
Impact of Electric Fields on Highly Excited Rovibrational States of Polar Dimers
K. Gokhberg and L. S. Cederbaum
J. Phys. B 42 (2009), 231001
Environment assisted electron capture
K. Gokhberg, V. Vysotskiy, L. S. Cederbaum, L. Storchi, F. Tarantelli and V. Averbukh
J. Chem. Phys. 130 (2009), 064104
Molecular photoionization cross sections by Stieltjes−Chebyshev moment theory applied to Lanczos pseudospectra
V. Feyer, O. Plekan, R. Richter, M. Coreno, G. Vall−Illosera, K. C. Prince, A. B. Trofimov, I. L. Zaytseva, T. E. Moskovskaya, E. V. Gromov and J. Schirmer
J. Phys. Chem. A 113 (2009), 5736
Tautomerism in Cytosin and Uracil: An experimental and theoretical core level spectroscopic study
S. Faraji, E. Gindensperger and H. Köppel
Springer Series in Chemical Physics 97 (2009), 239−276
Multi−mode Jahn−Teller and pseudo Jahn−Teller effects in benzenoid cations
M. Eroms, O. Vendrell, M. Jungen, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys 130 (2009), 154307
Nuclear dynamics during the resonant Auger decay of water molecules
M. Eckart, R. Walser, W. P. Schleich, S. Zöllner and P. Schmelcher
New J. Phys. 11 (2009), 023010
The granularity of weakly occupied bosonic fields beyond the local density approximation
Ph. V. Demekhin, S. Scheit and L. S. Cederbaum
J. Chem. Phys. 131 (2009), 164301
Recoil by Auger electrons: Theory and application
Ph. V. Demekhin, Y.−C. Chiang, S. D. Stoychev, P. Kolorenc, S. Scheit, A. I. Kuleff, F. Tarantelli and L. S. Cederbaum
J. Chem. Phys. 131 (2009), 104303
Interatomic Coulombic decay and its dynamics in NeAr following K−LL Auger transition in the Ne atom
L. S. Cederbaum and M. Basler
Phys. Rev. Lett. 103 (2009), 133001
Exploring nonadiabatic effects by recoil of fast photoelectrons
M. Brill, O. Vendrell and H.−D. Meyer
in: Advances in the Theory of Atomic and Molecular Systems, ed. P. Piecuch and J. Maruani and G. Delgado-Barrio and S: Wilson, Springer Verlag, (2009)
Shared memory parallelization of the multiconfiguration time−dependent Hartree method and application to the dynamics and spectroscopy of the protonated water dimer
I. Baldea, L. S. Cederbaum and J. Schirmer
Eur. Phys. J. B 69 (2009), 251
Intriguing electron correlation effects in the photoionization of metallic quantum−dot nanorings
I. Baldea and H. Köppel
Phys. Rev. B 79 (2009), 165317
Studying the Single−Electron Transistor by Photoionization
I. Baldea and H. Köppel
Phys. Rev. B 80 (2009), 165301
Critical analysis of a variational method used to describe molecular electronic transport
T. Amthor, J. Denskat, C. Giese, N. N. Bezuglov, A. Ekers, L. S. Cederbaum and M. Weidemüller
Eur. Phys. J. D 53 (2009), 329
Autoionization of an ultracold Rydberg gas through resonant dipole coupling
O. E. Alon, A. I. Streltsov and L. S. Cederbaum
in: Multidimensional Quantum Dynamics: MCTDH Theory and Applications, ed. H.-D. Meyer and F. Gatti and G. A. Worth, Wiley−VCH, Weinheim (2009)
The multiconfigurational time−dependent Hartree method for identical particles and mixtures thereof
O. E. Alon, A. I. Streltsov and L. S. Cederbaum
Phys. Lett. A 373 (2009), 301
Build−up of coherence between initially−independent subsystems: The case of Bose−Einstein condensates
O. E. Alon, A. I. Streltsov and L. S. Cederbaum
Phys. Rev. A 79 (2009), 022503
Many−body theory for systems with particle conversion: Extending the multiconfigurational time−dependent Hartree method
S. Zöllner, H.−D. Meyer and P. Schmelcher
Phys. Rev. Lett. 100 (2008), 040401
Few−Boson Dynamics in Double Wells: From Single−Atom to Correlated Pair Tunneling
S. Zöllner, H.−D. Meyer and P. Schmelcher
Phys. Rev. A 78 (2008), 013629
Composite fermionization of one−dimensional Bose−Bose mixtures
S. Zöllner, H.−D. Meyer and P. Schmelcher
Phys. Rev. A 78 (2008), 013621
Tunneling dynamics of a few bosons in a double well
R. Xu, M. Bittner, G. Klatt and H. Köppel
J. Phys. Chem. A 112 (2008), 13139−13148
Influence of Ligands on the Dynamics of Hydrogen Elimination in Cationic Complexes of Co and Rh
G. A. Worth, H.−D. Meyer, H. Köppel and L. S. Cederbaum
Int. Rev. in Phys. Chem. 27 (2008), 569
Using the MCTDH wavepacket propagation method to describe multimode non−adiabatic dynamics
O. Vendrell and H.−D. Meyer
Phys. Chem. Chem. Phys 10 (2008), 4692
A proton between two waters: insight from full−dimensional quantum−dynamics simulations of the [H₂O−H−OH₂]⁺ cluster
E. Tempfli, S. Zöllner and P. Schmelcher
New J. Phys. 10 (2008), 103021
Excitations of attractive 1D bosons: binding versus fermionization
A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. Lett. 100 (2008), 130401
Formation and dynamics of many−boson fragmented states in one−dimensional attractive ultracold gases
S. D. Stoychev, A. I. Kuleff, F. Tarantelli and L. S. Cederbaum
J. Chem. Phys. 129 (2008), 074307
On the interatomic electronic processes following Auger decay in neon Dimer
S. D. Stoychev, A. I. Kuleff and L. S. Cederbaum
J. Chem. Phys. 128 (2008), 014307
On the doubly ionized states of Ar₂ and their intra− and interatomic decay to Ar₂³⁺
J. Schirmer and A. Dreuw
Phys. Rev. A 78 (2008), 056502 1−4
Reply to "Comment on 'Critique of the foundations of time−dependent density−functional theory'"
K. Sakmann, A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. A. 78 (2008), 023615
Reduced density matrices and coherence of trapped interacting bosons
S. Saeidian, V. S. Melezhik and P. Schmelcher
Phys. Rev. A 77 (2008), 042721
Multi−Channel Atomic Scattering and Confinement−Induced Resonances in Waveguides
A. S. Rodrigues, P. G. Kevrekidis, M. A. Porter, D. J. Frantzeskakis, P. Schmelcher and A. R. Bishop
Phys. Rev. A 78 (2008), 013611
Matter Wave Solitons of Condensates with Piecewise Constant Scattering Lengths
O. Plekan, V. Feyer, R. Richter, M. Coreno, M. de Simone, K. C. Prince, A. B. Trofimov, E. V. Gromov, I. L. Zaytseva and J. Schirmer
Chem. Phys. 347 (2008), 360−375
A theoretical and experimental study of the near edge X−ray absorption fine structure (NEXAFS) and X−ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine
M. Pernpointner, T. Rapps and L. S. Cederbaum
J. Chem. Phys. 129 (2008), 174302
Photodetachment spectra of the PtX₄²⁻, (X=F, Cl, Br) dianions and their Jahn−Teller distortions: a fully relativistic study.
M. Pernpointner, N. V. Kryzhevoi and S. Urbaczek
J. Chem. Phys. 129 (2008), 024304
Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Kr: A four−component relativistic treatment.
G. Pasin, C. Iung, F. Gatti, F. Richter, C. Leonard and H.−D. Meyer
J. Chem. Phys. 129 (2008), 144304
Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field
Frank Otto, Fabien Gatti and Hans−Dieter Meyer
J. Chem. Phys. 128 (2008), 064305
Rotational excitations in para−H₂+para−H₂ collisions: Full− and reduced−dimensional quantum wave packet studies comparing different potential energy surfaces
N. Moiseyev, M. Sindelka and L. S. Cederbaum
J. Phys. B 41 (2008), 221001
Laser−induced conical intersections in molecular optical lattices
S. Middelkamp, I. Lesanovsky and P. Schmelcher
Europhys. Lett. 84 (2008), 40011
Interaction−Induced Trapping of Magnetically Insensitive Bose−Einstein Condensates
S. Middelkamp, P. G. Kevrekidis, D. J. Frantzeskakis and P. Schmelcher
Phys. Lett. A 373 (2008), 262
Matter−Wave Solitons in the Presence of Collisional Inhomogeneities: Perturbation Theory and the Impact of Derivative Terms
S. Lünnemann, A. I. Kuleff and L. S. Cederbaum
Chem. Phys. Lett. 450 (2008), 232
Ultrafast charge migration in 2−phenylethyl−N,N−dimethylamine
S. Lünnemann, A. I. Kuleff and L. S. Cederbaum
J. Chem. Phys. 129 (2008), 104305
Charge migration following ionization in systems with chromophore−donor and amine−acceptor sites
F. Lenz, F. K. Diakonos and P. Schmelcher
Phys. Rev. Lett. 100 (2008), 014103
Tunable Fermi Acceleration in the Driven Elliptical Billiard
H. Köppel, B. Schubert and H. Lischka
Chem. Phys. 343 (2008), 319
Conical intersections and strong nonadiabatic coupling effects in singlet−excited acetylene: An ab initio quantum dynamical study
P. Kolorenc, V. Averbukh, K. Gokhberg and L. S. Cederbaum
J. Chem. Phys. 129 (2008), 244102
Ab initio calculation of interatomic decay rates of excited doubly ionized states in clusters
F. Koch, F. Lenz, F. K. Diakonos, C. Petri and P. Schmelcher
Phys. Rev. E 78 (2008), 056204
Dynamical Trapping and Chaotic Scattering in the Harmonically Driven Barrier
S. Klaiman and L. S. Cederbaum
Phys. Rev. A 78 (2008), 062113
Non−Hermitian Hamiltonians with space−time symmetry
A. K. Karlis, F. K. Diakonos, V. Constantoudis and P. Schmelcher
Phys. Rev. E 78 (2008), 046213
Rare Events and Their Impact on Velocity Diffusion in the Fermi−Ulam Model
D. M. P. Holland, A. W. Potts, L. Karlsson, I. L. Zaytseva, A. B. Trofimov and J. Schirmer
Chem. Phys. 353 (2008), 47−58
A study of the valence shell electronic structure of uracil and the methyluracils
D. M. P. Holland, A. W. Potts, L. Karlsson, I. L. Zaytseva, A. B. Trofimov and J. Schirmer
Chem. Phys. 352 (2008), 205−216
A study of the valence shell electronic structure of the 5−halouracils
M. de Groot, E. Gromov, H. Köppel and W. J. Buma
J. Phys. Chem. B 112 (2008), 4427
High−Resolution Spectroscopy of Methyl 4−Hydroxycinnamate and its Hydrogen−Bonded Water Complex
R. Gonzalez−Ferez, M. Mayle, P. Sanchez−Moreno and P. Schmelcher
Europhys. Lett. 83 (2008), 43001
Comparative Study of the Rovibrational Dynamics of Heteronuclear Alkali Dimers in Electric Fields
S. Gomez−Carrasco and H. Köppel
Chem. Phys. 346 (2008), 81
Ab initio study of the Renner−Teller effect in the X²Π electronic state of the OHF⁻ anion
R. Golser, H. Gnaser, M. Pernpointner, O. Forstner, W. Kutschera, A. Priller, P. Steier and A. Wallner
Phys. Rev. A 77 (2008), 053203
The SiF₆²⁻ dianion: Identification by accelerator mass spectrometry and a fully relativistic computation of its photodetachment spectrum.
S. Faraji, H. Köppel, W Eisfeld and S. Mahapatra
Chem. Phys. 347 (2008), 110
Towards a higher−order description of Jahn−Teller coupling effects in molecular spectroscopy: The A² E state of NO₃
S. Faraji, H.−D. Meyer and H. Köppel
J. Chem. Phys. 129 (2008), 074311
Multistate vibronic interactions in difluorobenzene radical cations. II Quantum dynamical simulations.
S. Faraji and H. Köppel
J. Chem. Phys. 129 (2008), 074310
Multistate vibronic interactions in difluorobenzene radical cations. I Electronic structure calculations.
L. J. Doriol, F. Gatti, C. Iung and H.−D. Meyer
J. Chem. Phys. 129 (2008), 224109
Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time−dependent Hartree method
Ph. V. Demekhin, S. Scheit, S. D. Stoychev and L. S. Cederbaum
Phys. Rev. A 78 (2008), 043421
Dynamics of interatomic Coulombic decay in Ne dimer following the K−L1L2,3(1P) Auger transition in the Ne atom
L. S. Cederbaum
J. Chem. Phys. 128 (2008), 124101
Born−Oppenheimer approximation and beyond for time−dependent electronic processes
L. S. Cederbaum, A. I. Streltsov and O. E. Alon
Phys. Rev. Lett. 100 (2008), 040402
Fragmented metastable states exist in an attractive Bose−Einstein condensate for atom numbers well above the critical number of the Gross−Pitaevskii theory
D. Buchholz, P. Drouvelis and P. Schmelcher
Europhys. Lett. 81 (2008), 37001
Tunable Transmission via Quantum State Evolution in Oval Quantum Dots
B. Brüggemann, P. Person, H.−D. Meyer and V. May
Chem. Phys. 347 (2008), 152
Frequency dispersed transient absorption spectra of dissolved perylene: A case study using the density matrix version of the MCTDH method
M. Brill, O. Vendrell, F. Gatti and H.−D. Meyer
in: High Performance Computing in Science and Engineering 07, ed. W. E. Nagel and D. B. Kröner and M. Resch, Springer, Heidelberg (2008)
Shared Memory Parallelisation of the Multi−Configuration Time−Dependent Hartree Method and Application to the Dynamics and Spectroscopy of the Protonated Water−Dimer
J. M. Bowman, T. Carrington Jr. and H.−D. Meyer
Mol. Phys. 106 (2008), 2145
Variational quantum approaches for computing vibrational energies of polyatomic molecules
M. Basler, E. Gindensperger, H.−D. Meyer and L. S. Cederbaum
Chem. Phys. 347 (2008), 78
Quantum dynamics through conical intersections in macrosystems: Combining effective modes and time−dependent Hartree
I. Baldea and L. S. Cederbaum
in: Frontiers in Quantum Systems in Chemistry and Physics, ed. S. Wilson and P. J. Grout and G. Delgado-Barrio and J. Maruani and P. Piecuch, Springer, (2008)
Unusual features in optical absorption and photo−ionisation of quantum dot nano−rings
I. Baldea and L. S. Cederbaum
Phys. Rev. B 77 (2008), 165339
Unusual scarcity in the optical absorption of metallic quantum−dot nanorings described by the extended Hubbard model
I. Baldea and H. Köppel
Phys. Rev. B 78 (2008), 115315
Electron transport through correlated molecules computed using the time−independent Wigner function: Two critical tests
S. Amaran, S. Kumar and H. Köppel
J. Chem. Phys. 128 (2008), 124305
Ab initio potential energy surfaces and nonadiabatic interactions in the H⁺ + NO collision system
O. E. Alon, A. I. Streltsov and L. S. Cederbaum
Phys. Rev. A 77 (2008), 033613
Multiconfigurational time−dependent Hartree method for bosons: Many−body dynamics of Bosonic systems
S. Zöllner, H.−D. Meyer and P. Schmelcher
Phys. Rev. A 75 (2007), 043608
Excitations of few−boson systems in one−dimensional harmonic and double wells
S. Woittequand, D. Duflot, M. Monnerville, B. Pouilly, C. Toubin, S. Briquez and H.−D. Meyer
J. Chem. Phys. 127 (2007), 164717
Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice
T. S. Venkatesan, S. Mahapatra, H.−D. Meyer, H. Köppel and L. S. Cederbaum
J. Phys. Chem. A 111 (2007), 1746
Multimode Jahn−Teller and Pseudo−Jahn−Teller in the cyclopropane radical cation: Complex vibronic spectra and nonradiative decay dynamics
T. S. Venkatesan, S. Mahapatra, H. Köppel and L. S. Cederbaum
J. Mol. Struct. 838 (2007), 100
On the Jahn−Teller and pseudo−Jahn−Teller effects in the photoelectron spectrum of cyclopropane
O. Vendrell, F. Gatti and H.−D. Meyer
Angew. Chem. Int. Ed. 46 (2007), 6918−6921
Dynamics and Infrared Spectroscopy of the Protonated Water Dimer
O. Vendrell, F. Gatti and H.−D. Meyer
J. Chem. Phys. 127 (2007), 184303
Full dimensional (15D) quantum−dynamical simulation of the protonated water dimer II: Infrared spectrum and vibrational dynamics
O. Vendrell, F. Gatti, D. Lauvergnat and H.−D. Meyer
J. Chem. Phys. 127 (2007), 184302
Full dimensional (15D) quantum−dynamical simulation of the protonated water dimer I: Hamiltonian setup and analysis of the ground vibrational state
N. Vaval and L. S. Cederbaum
J. Chem. Phys. 126 (2007), 164110
Ab initio lifetimes in the interatomic Coulombic decay of neon clusters computed with propagators
A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. Lett 99 (2007), 030402
Role of excited states in the splitting of a trapped interacting Bose−Einstein condensate by a time−dependent barrier
U. Schmidt, I. Lesanovsky and P. Schmelcher
J. Phys. B 40 (2007), 1003
Ultracold Rydberg Atoms in a Magneto−Electric Trap
J. Schirmer and A. Dreuw
Phys. Rev. A 75 (2007), 022513
Critique of the foundations of time−dependent density−functional theory
P. Sanchez−Moreno, R. Gonzalez−Ferez and P. Schmelcher
Phys. Rev. A 76 (2007), 053413
Molecular Rotational Dynamics in Nonadiabatically Switching Homogeneous Electric Fields
N. Saito, Y. Morishita, I. H. Suzuki, S. D. Stoychev, A. I. Kuleff, L. S. Cederbaum, X.−J. Liu, H. Fukuzawa, G. Prümper and K. Ueda
Chem. Phys. Lett. 441 (2007), 16
Evidence of radiative charge transfer in argon dimers
S. Saeidian, I. Lesanovsky and P. Schmelcher
Phys. Rev. A 76 (2007), 023424
Atomic Hyperfine Resonances in Magnetic Quadrupole Fields
F. Richter, F. Gatti, C. Leonard, F. Le Quere and H−D. Meyer
J. Chem. Phys. 127 (2007), 164315
Time−dependent wave packet study on trans−cis isomerisation of HONO driven by an external field
I. Powis, I. L. Zaytseva, A. B. Trofimov, J. Schirmer, D. M. P. Holland, A. W. Potts and L. Karlsson
J. Phys. B 40 (2007), 2019
A study of the valence shell electronic structure and photoionization dynamics of selenophene
M. Pernpointner
Chem. Phys. 338 (2007), 44
A fully relativistic study of the Pt(CN)₄²⁻ and Pt(CN)₆²⁻ photodetachment spectra
M. Pernpointner and L. S. Cederbaum
J. Chem. Phys. 126 (2007), 144310
PtF₆²⁻ dianion and its detachment spectrum: A fully relativistic study
G. Pasin, C. Iung, F. Gatti and H.−D. Meyer
J. Chem. Phys. 126 (2007), 24302
Theoretical investigation of highly excited vibrational states in DFCO: Calculation of the out−of−plane bending states and simulation of the intramolecular vibrational energy redistribution
A. N. Panda, F. Otto, F. Gatti and H.−D. Meyer
J. Chem. Phys. 127 (2007), 114310
Rovibrational energy transfer in ortho−H₂ + para−H₂ collisions
B. S. Monozon and P. Schmelcher
Phys. Rev. B 75 (2007), 245207
Multi−Photon Exciton Absorption in a Superlattice Exposed to dc Electric Fields
N. Moiseyev, M. Sindelka and L. S. Cederbaum
Phys. Lett. A 362 (2007), 215
Trapping of cold atoms in optical lattices by the quadropole force
S. Middelkamp, I. Lesanovsky and P. Schmelcher
Phys. Rev. A 76 (2007), 022507
Spectral properties of a Rydberg atom immersed in a Bose−Einstein condensate
V. S. Melezhik, J. Kim and P. Schmelcher
Phys. Rev. A 76 (2007), 053611
Wave Packet Dynamical Analysis of Ultracold Scattering in Cylindrical Waveguides
M. Mayle, B. Hezel, I. Lesanovsky and P. Schmelcher
Phys. Rev. Lett. 99 (2007), 113004
One−Dimensional Rydberg Gas in a Magnetoelectric Trap
M. Mayle, R. Gonzalez−Ferez and P. Schmelcher
Phys. Rev. A 75 (2007), 013421
Controlling Molecular Orientation through Radiative Rotational Transitions in Strong Static Electric Fields
C. Matthies, S. Zöllner, H.−D. Meyer and P. Schmelcher
Phys. Rev. A 76 (2007), 023602
Quantum dynamics of two bosons in an anharmonic trap: Collective versus internal excitations
S. Mahapatra, W. Eisfeld and H. Köppel
Chem. Phys. Lett. 441 (2007), 7
Effects of multimode Jahn−Teller coupling in the photodetachment spectrum of the nitrate anion (NO₃⁻)
A. Lühr, O.−A. Al−Hujaj and P. Schmelcher
Phys. Rev. A 75 (2007), 013403
Resonances of the Helium Atom in a Strong Magnetic Field
X.−J. Liu, N. Saito, H. Fukuzawa, Y. Morishita, S. Stoychev, A. Kuleff, I. H. Suzuki, Y. Tamenori, R. Richter, G. Prümper and K. Ueda
J. Phys. B 40 (2007), F1
Evidence of sequential interatomic decay in argon trimers obtained by electron?triple−ion coincidence spectroscopy
F. Lenz, F. K. Diakonos and P. Schmelcher
Europhys. Lett. 79 (2007), 20002
Scattering Dynamics of Driven Closed Billiards
F. Lenz, F. K. Diakonos and P. Schmelcher
Phys. Rev. E 76 (2007), 066213
Classical Dynamics of the Time−Dependent Elliptical Billiard
A. I. Kuleff and L. S. Cederbaum
Chem. Phys. 338 (2007), 320
Charge migration in different conformers of glycine: The role of nuclear geometry
A. I. Kuleff and L. S. Cederbaum
Phys. Rev. Lett. 98 (2007), 083201
Tracing ultrafast Interatomic electronic decay processes in real time and space
N. V. Kryzhevoi, V. Averbukh and L. S. Cederbaum
Phys. Rev. B 76 (2007), 094513
High activity of helium droplets following ionization of systems inside those droplets
G.−J. Kroes and H.−D. Meyer
Chem. Phys. Lett. 440 (2007), 334
Using n−mode potentials for reactive scattering: Application to 6D H₂+Pt(111)
J. I. Kim, V. S. Melezhik and P. Schmelcher
Rep. Prog. Theo. Phys. 166 (2007), 159
Quantum Confined Scattering Beyond the S−Wave Approximation
B. Hezel, I. Lesanovsky and P. Schmelcher
Phys. Rev. A 76 (2007), 053417
Ultracold Rydberg Atoms in a Ioffe−Pritchard Trap
E. V. Gromov, I. Burghardt, H. Köppel and L. S. Cederbaum
J. Am. Chem. Soc. 129 (2007), 6798
Electronic structure of the PYP chromophore in its native protein environment
E. V. Gromov, I. Burghardt, J. T. Hynes, H. Köppel and L. S. Cederbaum
J. Photochem. Photobiol. A: Chem. 190 (2007), 241
Electronic structure of the photoactive yellow protein chromophore: Ab initio study of the low−lying excited singlet states
R. Gonzalez−Farez, M. Mayle and P. Schmelcher
Europhys. Lett. 78 (2007), 53001
Formation of Ultracold Heteronuclear Dimers in Electric Fields
R. Gonzalez−Ferez, M. Weidemüller and P. Schmelcher
Phys. Rev. A 76 (2007), 023402
Photoassociation of Cold Heteronuclear Dimers in Static Electric Fields
K. Gokhberg, V. Averbukh and L. S. Cederbaum
J. Chem. Phys. 126 (2007), 154107
Decay rates of inner−valence excitations in noble gas atoms
K. Gokhberg, V. Averbukh, V. Vysotzskiy and L. S. Cederbaum
in: Computation in modern science and engineering, ed. G. Maroulis and T. Simos, American Institute of Physikcs, (2007)
Molecular photoionization cross−sections by application of Stieltjes imaging to Lanczos pseudospectra
E. Gindensperger, I. Baldea, J. Franz and H. Köppel
Chem. Phys. 338 (2007), 207
Multi−state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
E. Gindensperger and L. S. Cederbaum
J. Chem. Phys. 127 (2007), 124107
Quantum dynamics in macrosystems with several coupled electronic states: Hierarchy of effective Hamiltonians
E. Gindensperger, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 126 (2007), 034106
Hierarchy of effective modes for the dynamics through conical intersections in macrosystems
P. Drouvelis, G. Fagas and P. Schmelcher
J. Phys. Cond. Mat. 19 (2007), 326209
Magnetically Controlled Current Flow in Coupled−Dot Arrays
L. S. Cederbaum, A. I. Streltsov, Y. B. Band and O. E. Alon
Phys. Rev. Lett. 98 (2007), 110405
Interferences in the density of two Bose−Einstein condensates consisting of identical or different atoms
M. R. Brill, F. Gatti, D. Lauvergnat and H.−D. Meyer
Chem. Phys. 338 (2007), 186−199
Photoinduced nonadiabatic dynamics of ethene: Six dimensional wave packet propagations using two different approximations of the kinetic energy operator
J. Breidbach and L. S. Cederbaum
J. Chem. Phys. 126 (2007), 034101
Migration of holes: Numerical algorithms and implemantation
C. Bleiholder, R. Gleiter, D. B. Werz and H. Köppel
Inorg. Chem. 46 (2007), 2249
Theoretical Investigations on Heteronuclear Chalcogen−Chalcogen Interactions: On the Nature of Weak Bonds between Chalcogen Centers
M. Bittner, H. Köppel and F. Gatti
J. Phys. Chem. A 111 (2007), 2407
Multidimensional Quantum Dynamical Study of beta−Hydrogen Transfer in a Cationic Rhodium Complex
V. G. Bezchastnov, P. Schmelcher and L. S. Cederbaum
Phys. Rev. A 75 (2007), 052507
Theory of magnetically induced anions
I. Baldea, J. Franz and H. Köppel
J. Mol. Struct. 838 (2007), 94
Jahn−Teller and related conical intersections in the benzene radical cation and the monofluoro dervative
I. Baldea and L. S. Cederbaum
Phys. Rev. B 75 (2007), 125323
Hidden quasisymmetry in the optical absorption of quantum dot nanorings
I. Baldea, B. Schimmelpfennig, M. Plaschke, J. Rothe, J. Schirmer, A. B. Trofimov and T. Fanghänel
J. Electron Spectrosc. Relat. Phenom. 154 (2007), 109−118
C1s near edge X−ray absorption fine structure (NEXAFS) of substituted benzoic acids − A theoretical and experimental study
V. Averbukh and L. S. Cederbaum
in: Computational Methods in Science and Engineering, ed. G. Maroulis and T. Simos, , (2007)
Interatomic (intermolecular) decay processes in clusters: Current status and outlook
C. Amovilli, N. H. March and P. Schmelcher
Phys. Lett. A 362 (2007), 449
Modelling of Electron Density in Linear Configurations of H₃²⁺ and H₄³⁺ stabilized by an intense magnetic field along the chain axis
O. E. Alon, A. I. Streltsov and L. S. Cederbaum
Phys. Lett. A 362 (2007), 453
Time−dependent multi−orbital mean−field for fragmented Bose−Einstein condensates
O. E. Alon, A. I. Streltsov and L. S. Cederbaum
J. Chem. Phys. 127 (2007), 154103
Unified view on multiconfigurational time propagation for systems consisting of identical particles
O. E. Alon, A. I. Streltsov and L. S. Cederbaum
Phys. Rev. a 76 (2007), 062501
Multiconfigurational time−dependent Hartree method for mixtures consisting of two types of identical particles
O. E. Alon, A. I. Streltsov and L. S. Cederbaum
Phys. Rev. A 76 (2007), 013611
Multiorbital mean−field approach for bosons, spinor bosons, and Bose−Bose and Bose−Fermi mixtures in real−space optical lattices
S. Zöllner, H.−D. Meyer and P. Schmelcher
Phys. Rev. A 74 (2006), 063611
Correlations in ultracold trapped few−boson systems: Transition from condensation to fermionization
S. Zöllner, H.−D. Meyer and P. Schmelcher
Phys. Rev. A 74 (2006), 053612
Ultracold Few−Boson Systems in a Double−Well Trap
L. Wang, H.−D. Meyer and V. May
J. Chem. Phys. 125 (2006), 014102
Femtosecond laser pulse control of multidimensional vibrational dynamics: Computational studies on the pyrazine molecule
D. V. Tsivlin, H.−D. Meyer and V. May
J. Chem. Phys. 124 (2006), 134907
Vibrational excitations in alpha−helical polypeptides: Multiexciton self−trapping and related infrared transient absorption
A. B. Trofimov, J. Schirmer, V. B. Kobychev, A. W. Potts, D. M. P. Holland and L. Karlsson
J. Phys. B 39 (2006), 305
Photoelectron spectra of the nucleobases cytosine, thymine and adenine
A. B. Trofimov, I. L. Krivdina, J. Weller and J. Schirmer
Chem. Phys. 329 (2006), 1
Algebraic−diagrammatic propagator approach to molecular response properties
A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. A. 73 (2006), 063626
General variational many−body theory with complete self−consistency for trapped bosonic systems
J. H. Starcke, M. Wormit, J. Schirmer and A. Dreuw
Chem. Phys. 329 (2006), 39
How much double excitation character do the lowest excited states of linear polyenes have?
M. Sindelka, N. Moiseyev and L. S. Cederbaum
Phys. Rev. A 74 (2006), 053420
Dipole and quadrupole forces exerted on atoms in laser fields: The nonpertubative approach
S. Scheit and L. S. Cederbaum
Phys. Rev. Lett. 96 (2006), 233001
Coincidence and total photoelectron spectra and their differences induced by internal degrees of freedom
S. Scheit, V. Averbukh, H.−D. Meyer, J. Zobeley and L. S. Cederbaum
J. Chem. Phys. 124 (2006), 154305
Interatomic Coulombic decay in a heteroatomic rare gas cluster
S. Scheit, H.−D. Meyer, N. Moiseyev and L. S. Cederbaum
J. Chem. Phys. 124 (2006), 034102
On the unphysical impact of complex absorbing potentials on the Hamiltonian and its remedy
M. Pernpointner
Chem. Phys. 329 (2006), 256
Relativistic Calculation of the SeH₂ and TeH₂ Photoelectron Spectra
M. Pernpointner, S. Knecht and L. S. Cederbaum
J. Chem. Phys. 125 (2006), 034309
Ionisation spectra and electronic decay in small iodide clusters: Fully relativistic results
G. Pasin, F. Gatti, C. Iung and H.−D. Meyer
J.Chem. Phys. 124 (2006), 194304
Theoretical investigation of Intramolecular Vibrational Energy Redistribution in highly excited HFCO
I. B. Müller and l. S. Cederbaum
J. Chem. Phys. 125 (2006), 204305
Ionization and double ionization of small water clusters
H.−D. Meyer, F. Le Quere, C. Leonard and F. Gatti
Chem. Phys. 329 (2006), 179−192
Calculation and selective population of vibrational levels with the Mulitconfiguration Time−Dependent Hartree (MCTDH) algorithm
I. Lesanovsky, P. Schmelcher and H. Sadeghpour
J. Phys. B Lett. 39 (2006), 69−76
Ultra Long−Range Rydberg Molecules Exposed to a Magnetic Field
S. Saeidian I. Lesanovsky and P. Schmelcher
Phys. Rev. A 74 (2006), 065402
Negative Energy Resonances of Bosons in Magnetic Quadrupole Traps
I. Lesanovsky, S. Hofferberth, J. Schmiedmayer and P. Schmelcher
Phys. Rev. A 74 (2006), 033619
Manipulation of Ultracold Atoms in Dressed Adiabatic Radio Frequency Potentials
H. Köppel
in: Quantum Dynamics of Complex Molecular Systems, ed. D. A. Micha and I. Burghardt, Springer, Heidelberg (2006)
Nonadiabatic Multimode Dynamics at Symmetry−Allowed Conical Intersections
H. Köppel and B. Schubert
Mol. Phys. 104 (2006), 1069−1079
The concept of regularized diabatic states for a general conical intersection
S. Klaiman, N. Moiseyev and L. S. Cederbaum
Phys. Rev. A 73 (2006), 013622
Exact solution of two bosons in a trap potential: Transition to fragmentation
J. Kim, V. S. Melezhik and P. Schmelcher
Phys. Rev. Lett. 97 (2006), 193203
Suppression of Quantum Scattering in Strongly Confined Systems
A. K. Karlis, P. K. Papachristou, F. K. Diakonos, V. Constantoudis and P. Schmelcher
Phys. Rev. Lett. 97 (2006), 194102
Hyperacceleration Mechanisms in the Stochastic Fermi−Ulam Model
M. Ivanov and P. Schmelcher
J. Phys. Cond. Mat. 18 (2006), 2963
Electronic Transmission Through a Coupled Quantum Dot and Ring
B. Hezel, I. Lesanovsky and P. Schmelcher
Phys. Rev. Lett. 97 (2006), 223001
Controlling Ultracold Rydberg Atoms in the Quantum Regime
M. de Groot, W. J. Buma, E. V. Gromov, I. Burghardt, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 125 (2006), 204303
Combined experimental−theoretical study of the lower excited singlet states of paravinyl phenol, an analog of the paracoumaric acid chromophore
R. Gonzalez−Ferez, M. Mayle and P. Schmelcher
Chem. Phys. 329 (2006), 203
Rovibrational Dynamics of LiCs Dimers in Strong Electric Fields
K. Gokhberg, V. Averbukh and L. S. Cederbaum
J. Chem. Phys. 124 (2006), 144315
Interatomic decay of inner−valence−excited states in clusters
E. Gindensperger, I. Burghardt and L. S. Cederbaum
J. Chem. Phys. 124 (2006), 144104
Short−time dynamics through conical intersections in macrosystems. II. Applications
E. Gindensperger, I. Burghardt and L. S. Cederbaum
J. Chem. Phys. 124 (2006), 144103
Short−time dynamics through conical intersections in macrosystems. I. Theory: Effective−mode formulation
S. Feuerbacher and L. S. Cederbaum
J. Chem. Phys. 124 (2006), 044320
A small and stable covalently bound trianion
P. S. Drouvelis, P. Schmelcher and P. Bastian
Comp. Phys. 215 (2006), 741
Parallel Implementation of the Recursive Greens Function Method
C. Crespos, H.−D. Meyer, R. C. Mowrey and G. J. Kroes
J. Chem. Phys. 124 (2006), 074706
Multiconfiguration time−dependent Hartree method applied to molecular dissociation on surfaces: H₂+Pt(111)
L. S. Cederbaum, O. E. Alon and A. I. Streltsov
Phys. Rev. A 73 (2006), 043609
Coupled−cluster theory for systems of bosons in external traps
I. Burghardt, J. T. Hynes, E. Gindensperger and L. S. Cederbaum
Phys. Scr. 73 (2006), C42
Ultrafast excited−state dynamics at a conical intersection: the role of environmental effects
I. Burghardt, E. Gindensperger and L. S. Cederbaum
Mol. Phys. 104 (2006), 1081
An effective Hamiltonian for the short−time dynamics at a conical intersection
D. Buchholz, P. S. Drouvelis and P. Schmelcher
Phys. Rev. B 73 (2006), 235346
Single electron Quantum dot in a spatially periodic magnetic field
C. Bleiholder, D. B. Werz, H. Köppel and R. Gleiter
J. Am. Chem. Soc. 128 (2006), 2666−2674
Theoretical investigations on chalcogen−chalcogen interactions: what makes these nonbonded interactions bonding?
R. C. Bilodeau, C. W. Walter, I. Dumitriu, N. D. Gibson, G. D. Ackermann, J. D. Bozek, B. S. Rude, R. Santra, L. S. Cederbaum and N. Berrah
Chem. Phys. Lett. 426 (2006), 237
Photo double detachment of CN⁻: Electronic decay from an inner−valence hole in molecular anions
J. Bill, M.−I. Trappe, I. Lesanovsky and P. Schmelcher
Phys. Rev. A 73 (2006), 053609
Resonant Quantum Dynamics of Neutral Spin 1 Bosons in a Magnetic Guide
I. Baldea, J. Franz, P. G. Szalay and H. Köppel
Chem. Phys. 329 (2006), 65−75
Multi−mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation
I. Baldea and H. Köppel
J. Chem. Phys. 124 (2006), 064101
Multistate multimode vibronic dynamics: entanglement of electronic and vibrational degrees of freedom in the benzene radical cation
V. Averbukh and L. S. Cederbaum
J. Chem. Phys. 125 (2006), 094107
Calculation of interatomic decay widths of vacancy states delocalized due to inversion symmetry
V. Averbukh and L. S. Cederbaum
Phys. Rev. Lett. 96 (2006), 053401
Interatomic electronic decay in endohedral fullerenes
O. E. Alon, A. I. Streltsov and L. S. Cederbaum
Phys. rev. Lett. 97 (2006), 230403
Demixing of bosonic mixtures in optical lattices from macroscopic to microscopic scales
O. E. Alon, A. I. Streltsov and L. S. Cederbaum
J. Mol. Structure 768 (2006), 151
Copled−cluster theory for bosons in rings and optical lattices
S. Zöllner, P. Schmelcher and H.−D. Meyer
Europhys. Lett. 71 (2005), 373
Multi−electron giant dipole resonances in crossed fields
S. Zöllner, H.−D. Meyer and P. Schmelcher
Phys. Rev. A 72 (2005), 033416
N−electron giant dipole states in crossed electric and magnetic fields
S. Woittequand, C. Toubin, B. Pouilly, M. Monnerville, S. Briquez and H.−D. Meyer
Chem. Phys. Lett. 406 (2005), 202
Photodissociation of a HCl molecule adsorbed on ice
H. Wadepohl, U. Kohl, M. Bittner and H. Köppel
Organometallics 24 (2005), 2097−2105
Experimental and theoretical study of the hydride migration to ethylene in an electron−rich cobalt complex
O. Vendrell and H.−D. Meyer
J. Chem. Phys. 122 (2005), 104505
Proton conduction along a chain of water molecules. Development of a linear model and quantum dynamical investigations using the multiconfiguration time−dependent Hartree method
A. B. Trofimov and J. Schirmer
J. Chem. Phys. 123 (2005), 144115\₁−15
Molecular ionization energies and ground− and ionicstate properties using a non−Dyson electron propagator approach
G. Theocharis, P. Schmelcher, M. K. Oberthaler, P. G. Kevrekidis and D. J. Frantzeskakis
Phys. Rev. A 72 (2005), 023609
Dynamics of Dark Matter−Wave Solitons: A Lagrangian Approach
A. I. Streltsov and L. S. Cederbaum
Phys. Rev. A 71 (2005), 063612
Properties of fragmented repulsive condensates
B. Schubert, H. Köppel and H. Lischka
J. Chem. Phys. 122 (2005), 184312
A wave−packet simulation of the low−lying singlet electronic transitions of acetylene
S. Scheit, H.−D. Meyer and L. S. Cederbaum
Journal of Pysics: Conference series 4 (2005), 277
The interatomic Coulombic decay in Ne₂
R. Santra and L. S. Cederbaum
Phys. Rev. Lett. 94 (2005), 199901
Erratum: Coulombic energy transfer and triple ionization in clusters
K. Sakmann, A. I. Streltsov, O. E. Alon and L. S. Cederbaum
Phys. Rev. A 72 (2005), 033613
Exact ground state of finite Bose−Einstein condensates on a ring
B. J. Rao, S. Mahapatra, H. Köppel and M. Jungen
J. Chem. Phys. 123 (2005), 134325
On the Exe−Jahn−Teller conical intersections in the 3p(E') and 3d(E'') Rydberg electronic states of triatomic hydrogen
I. Powis, J. D. Thrower, A. B. Trofimov, T. E. Moskovskaya, J. Schirmer, A. W. Potts, M. P. Holland, F. Bruhn and L. Karlsson
Chem. Phys. 315 (2005), 121−132
An experimental and theoretical study of the photoelectron spectrum of hydrogen selenide
B. Pouilly, M. Monnerville, F. Gatti and H.−D. Meyer
J. Phys. Chem. 122 (2005), 184313
Wave packet study of the UV photodissociation of the Ar₂HBr complex
M. Pernpointner and S. Knecht
Chem. Phys. Lett. 410 (2005), 423
The Influence of Relativistic Effects on the Ionization Spectra of the Alkali Iodides
M. Pernpointner and L. S. Cederbaum
J. Chem. Phys. 122 (2005), 214302
Effect of relativity on the ionization spectra of the xenon fluorides XeF_n (n=2,4,6)
M. Pernpointner
J. Phys. B. 38 (2005), 1955
The effect of the Gaunt interaction on the molecular ionization spectra of CO, H₂S and TlH
M. Pernpointner, J. Breidbach and L. S. Cederbaum
J. Chem. Phys. 122 (2005), 064311
Remarkable interplay of electron correlation and relativity in the photoelectron spectrum of PtCl₆²⁻
I. B. Müller and L. S. Cederbaum
J. Chem. Phys. 122 (2005), 094305
Electronic decay following ionization of aqueous Li⁺ microsolvation clusters
B. Monozon and P. Schmelcher
Phys. Rev. B 71 (2005), 085302
Resonant Impurity and Exciton States in Narrow Quantum Wells
N. Moiseyev and L. S. Cederbaum
Phys. Rev. A 72 (2005), 033605
Resonance solutions of the nonlinear Schrödinger equation: Tunneling lifetime and fragmentation of trapped condensates
H.−D. Meyer
Journal of Pysics: Conference series 4 (2005), 66
Dynamics of excited molecular states
A. Markmann, G. A. Worth, S. Mahapatra, H.−D. Meyer, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 123 (2005), 204310
Simulation of a complex spectrum: Interplay of five electronic states and 21 vibrational degrees of freedom in C₅H₄⁺
A. Markmann, G. A. Worth and L. S. Cederbaum
J. Chem. Phys. 122 (2005), 144320
Allene and pentatetraene cations as models for intramolecular charge transfer: Vibronic coupling Hamiltonian and conical intersections
S. Mahapatra, V. Vallet, C. Woywod, H. Köppel and W. Domcke
J. Chem. Phys. 123 (2005), 231103
Remarkable impact of intermode couplings on multimode vibronic dynamics: the photoelectron spectrum of CH₃F
I. Lesanovsky and P. Schmelcher
Eur. Phys. J. D Spec. Iss. 35 (2005), 31
Selected Aspects of the Quantum Dynamics and Electronic Structure of Ultracold Atoms in Magnetic Microtraps
I. Lesanovsky, J. Schmiedmayer and P. Schmelcher
J. Phys. B Spec. Iss. 38 (2005), 151−170
Rydberg Atoms in Magnetic Quadrupole Fields
I. Lesanovsky and P. Schmelcher
Phys. Rev. A 72 (2005), 053410
Quantum States of Ultracold Electronically Excited Atoms in a Magnetic Quadrupole Trap
I. Lesanovsky and P. Schmelcher
Phys. Rev. Lett. 95 (2005), 053001
Magnetic Trapping of Ultracold Rydberg Atoms
I. Lesanovsky and P. Schmelcher
Phys. Rev. A 71 (2005), 032510
Spectral Properties and Lifetimes of Neutral Fermions and Bosons in a Magnetic Quadrupole Trap
I. B. Müller und L. S. Cederbaum
J. Phys. Chem. A 109 (2005), 10424−10437
Microsolvation fo F⁻ in Water
A. I. Kuleff, J. Breidbach and L. S. Cederbaum
J. Chem. Phys. 123 (2005), 044111
Multielectron wave−packet propagation: General theory and application
N. V. Kryzhevoi and L. S. Cederbaum
J. Chem. Phys. 123 (2005), 154308
Competitive charge− and energy−transfer processes following core ionization in the Na⁻CO cluster
N. V. Kryzhevoi, N. V. Dobrodey and L. S. Cederbaum
J. Chem. Phys. 122 (2005), 104304
Charge transfer in the Cl⁻CO cluster induced by core ionization
S. Knippenberg, M. S. Deleuze, T. J. Cleij, J.−P. Francois, L. S. Cederbaum and J. H. D. Eland
J. Phys. Chem. A 109 (2005), 4267
The band 12 issue in the electron momentum spectra of norbornane: A comparison with additonal Greens's function calculations and ultraviolet photoemission measurements
J. Kim, J. Schmiedmayer and P. Schmelcher
Phys. Rev. A 72 (2005), 042711
Quantum Scattering in Strong Cylindrical Confinement
M. P. Holland, A. W. Potts, A. B. Trofimov, J. Breidbach, J. Schirmer, R. Feifel, T. Richter, K. Godehusen, M. Martins, A. Tutay, M. Yalcinkaya, M. Al−Hada, S. Eriksson and L. Karlsson
Chem. Phys. 308 (2005), 543−57
An experimental and theoretical study of the valence shell photoelectron spectrum tetrafluoromethane
H. Henning, J. Breidbach and L. S. Cederbaum
J. Phys. Chem. A 109 (2005), 409
Electron correlation as the driving force for charge transfer: Charge migration following ionization in N−methyl acetamide
H. Hennig, J. Breidbach and L. S. Cederbaum
J. Chem. Phys. 122 (2005), 249901
Erratum: Charge transfer driven by electron correlation: A non−Dyson propagator approach
H. Hennig, J. Breidbach and L. S. Cederbaum
J. Chem. Phys. 122 (2005), 134103
Charge transfer driven by electron correlation: A non−Dyson propagator approach
E. V. Gromov, I. Burghardt, H. Köppel and L. S. Cederbaum
J. Phys. Chem. A 109 (2005), 4623−4631
Impact of sulfur vs oxygen on the low−lying excited states of trans−p−coumaric acid and trans−p−coumaric thio acid
R. Gonzalez−Ferez and P. Schmelcher:
Eur. Phys. Lett. 72 (2005), 555
Rotation−Vibration Mixing of Heteronuclear Dimers in Electric Fields
R. Gonzalez−Ferez and P. Schmelcher
Phys. Rev. A 71 (2005), 033416
Electric Field−Induced Adiabaticity in the Rovibrational Dynamics of Heteronuclear Diatomic Molecules
K. Gokhberg, A. B. Trofimov, T. Sommerfeld and L. S. Cederbaum
Europhys. Lett. 72 (2005), 228
Ionization of metal atoms following valence−excitation of neighbouring molecules
F. Gatti, F. Otto, S. Sukiasyan and H.−D. Meyer
J. Chem Phys. 123 (2005), 174311
Rotational excitation cross sections of para−H₂ + para−H₂ collisions. A full−dimensional wave packet propagation study using an exact form of the kinetic energy.
N. Fytas, F. K. Diakonos, P. Schmelcher, M. Scheid, A. Lassl, K. Richter and G. Fagas
Phys. Rev. B 72 (2005), 085336
Magnetic−Field Dependence of Transport in Normal and Andreev Billiards: A Classical Interpretation to the Quantum Results
S. Feuerbacher and R. Santra
J. Chem. Phys. 12 (2005), 194310
Calculating molecule Rydberg states using the one−particle Green's function: Application to HCO and C(NH₂)₃
S. Feuerbacher and L. S. Cederbaum
J. Phys. Chem. A 109 (2005), 11401
Stable and long−lived trianions in the gas phase
B. Feuerbacher and L. S. Cederbaum
Phys. Rev. A 72 (2005), 022731
Direct diagrammatic construction scheme for the inelastic propagator between simply excited states
B. Feuerbacher and L. S. Cederbaum
Phys. Rev. A 72 (2005), 012705
Diagrammatic approaches to the inelastic propagator
L. S. Cederbaum, E. Gindensperger and I. Burghardt
Phys. Rev. Lett. 94 (2005), 113003
Short−time dynamics through conical intersections in macrosystems
I. Burghardt, L. S. Cederbaum and J. T. Hynes
Comp. Phys. Communications 169 (2005), 95
Ultrafast excited−state charge transfer at a conical intersection
J. Breidbach and L. S. Cederbaum
Phys. Rev. Lett. 94 (2005), 033901
Universial attosecond response to the removal of an electron
H. Bock, I. Lesanovsky and P. Schmelcher
J. Phys. B 38 (2005), 893
Neutral Two−Body Systems in Inhomogeneous Magnetic Fields: The Quadrupole Configuration
V. G. Bezchastnov, P. Schmelcher and L. S. Cederbaum
Phys. Rev. Lett. 95 (2005), 113002
Quantum states of magnetically induced anions
R. Baer, Y. Kurzweil and L. S. Cederbaum
Is. J. Chem. 45 (2005), 161
Time−dependent density functional theory for nonadiabatic processes
V. Averbukh and L. S. Cederbaum
J. Chem. Phys. 123 (2005), 204107
Ab initio calculation of interatomic decay rates by a combination of the Fano Ansatz, Green's−function methods, and the Stieltjes imaging technique
O. E. Alon, A. I. Streltsov and L. S. Cederbaum
Phys. Lett. A 347 (2005), 88
Fragmentation of Bose−Einstein condensates in multi−well three−dimensional traps
O. E. Alon and L. S. Cederbaum
Phys. Rev. Lett. 95 (2005), 140402
Pathway from condensation via fragmentation to fermionization of cold bosonic systems
O. E. Alon, A. Streltsov and L. S. Cederbaum
Phys. Rev. B 71 (2005), 125113
Interacting fermions and bosons with definite total momentum
O. Alon, A. I. Streltsov and L. S. Cederbaum
Phys. Rev. Lett. 95 (2005), 030405
Zoo of quantum phases and excitations of cold bosonic atoms in optical lattices
G. A. Worth, H.−D. Meyer and L. S. Cederbaum
in: Conical Intersections, ed. W. Domcke, D. R. Yarkony and H. Köppel, World Scientific, NJ, Singapore (2004)
Multidimensional dynamics involving a conical intersection: Wavepacket calculations using the MCTDH method
G. A. Worth and L. S. Cederbaum
Ann. Rev. Phys. Chem. 55 (2004), 127
Beyond Born−Oppenheimer: Molecular dynamics through a conical intersection
D. Vrinceanu, B. E. Granger, R. Parrott, H. R. Sadeghpour, L. S. Cederbaum, A. Mody, J. Tan and G. Gabrielse
Phys. Rev. Lett. 92 (2004), 133402
Strongly magnetized antihydrogen and its field ionization
T. S. Venkatesan, S. Mahapatra, L. S. Cederbaum and H. Köppel
J. Phys. Chem. A 108 (2004), 2256
Theoretical investigation of Jahn−Teller dynamics in the 2E' electronic ground state of the cyclopropane radical cation
A. I. Streltsov, L. S. Cederbaum and N. Moiseyev
Phys. Rev. A 70 (2004), 053607
Ground−state fragmentation of repulsive Bose−Einstein condensates in double−trap potentials
T. Sommerfeld, H.−D. Meyer and L. S. Cederbaum
Phys. Chem. Chem. Phys. 6 (2004), 42
Potential energy surface of the CO₂ anion
T. Sommerfeld
J. Chem. Phys. 121 (2004), 4097
Multipole−bound states of Succinonitrile and other dicarbonitriles
P. Schwerdtfeger, M. Pernpointner and W. Nazarewitcz
in: Calculation of NMR and EPR Parameters, Theory and Applications, ed. M. Kaupp and M. Bühl and V. Malkin, Wiley−VCH, Weinheim (2004)
Calculation of Nuclear Quadrupole Coupling Constants
P. Schmelcher and J. Schirmer
in: Encyclopedia of Nonlinear Science, ed. A. Scott, Fitzroy Dearborn, London (2004)
Hartree Approximation
J. Schirmer and A. B. Trofimov
J. Chem. Phys. 120 (2004), 11449−11464
Intermediate state representation approach to physical properties of electronically excited molecules
S. Scheit, V. Averbukh, H.−D. Meyer, N. Moiseyev, R. Santra, T. Sommerfeld, J. Zobeley and L. S. Cederbaum
J. Chem. Phys. 121 (2004), 8393
On the interatomic Coulombic decay in the Ne dimer
F. Richter, P. Rosmus, F. Gatti and H.−D. Meyer
J. Chem. Phys. 120 (2004), 6072−6084
Time−dependent wavepacket study on trans−cis isomerisation of HONO
F. Richter, M. Hochlaf, P. Rosmus, F. Gatti and H.−D. Meyer
J. Chem. Phys. 120 (2004), 1306−1317
A study of mode−selective trans−cis isomerisation in HONO using ab initio methodology
D. Pingel, P. Schmelcher and F. K. Diakonos
Phys. Rep. 400 (2004), 67
Stabilisation Transformations: A Tool to Solve Nonlinear Problems
M. Pernpointner
J. Chem. Phys. 121 (2004), 8782
The one−particle Green's function method in the Dirac−Hartree−Fock framework. II. Third−order valence ionization energies of the noble gases, CO and ICN.
M. Pernpointner and A. B. Trofimov
J. Chem. Phys. 120 (2004), 4098
The one−particle Green's function method in the Dirac−Hartree−Fock framework. I. Second−order valence ionization energies of Ne through Xe.
E. Narevicius, N. Moseyev, H. R. Sadeghpour and L. S. Cederbaum
J. Chem. Phys. 121 (2004), 3527
Extremely narrow peaks in predissociation of sodium dimer due to rovibronic coupling
I. B. Müller, L. S. Cederbaum and F. Tarantelli
J. Phys. Chem. A 108 (2004), 5831
Microsolvation of Li+ in water analyzed by ionization and double ionization
B. Monozon, M. V. Ivanov and P. Schmelcher
Phys. Rev. B 70 (2004), 205336
Impurity Center in a Semiconductor Quantum Ring in the Presence of a Radial Electric Field
N. Moiseyev, S. Scheit and L. S. Cederbaum
J. Chem. Phys. 121 (2004), 722
Non−Hermitian quantum mechanics: Wave packet propagation on autoionizing potential energy surfaces
S. Mahapatra, V. Vallet, C. Woywod, H. Köppel and W. Domcke
Chem. Phys. 304 (2004), 17−34
Multimode Jahn−Teller and pseudo−Jahn−Teller coupling effects in the photoelectron spectrum of CH₃F
I. Lesanovsky, J. Schmiedmayer and P. Schmelcher
Europhysics Letters 65 (2004), 478
Rydberg Atoms in Magnetic Quadrupole Traps
I. Lesanovsky and P. Schmelcher
Phys. Rev. A 70 (2004), 063604
Spectral Properties and Lifetimes of Neutral Spin 12 Fermions in a Magnetic Guide
I. Lesanovsky, J. Schmiedmayer and P. Schmelcher
Phys. Rev. A 69 (2004), 053405
Electronic Structure of Atoms in Magnetic Quadrupole Fields
I. Lesanovsky, J. Schmiedmayer and P. Schmelcher
Phys. Rev. A 70 (2004), 043409
Rydberg Atoms in a Magnetic Guide
B. Lasorne, F. Gatti, E. Baloitcha, H.−D. Meyer and M. Desouter−Lecomte
J. Chem. Phys. 121 (2004), 644−654
Cumulative isomerization probability studied by various transition state wave packet methods including the MCTDH algorithm. Benchmark: HCN → CNH
H. Köppel
in: CCP6 booklet on "Quantum dynamics at conical intersections", ed. G. A. Worth and S. C. Althorpe, , (2004)
Quantum dynamics at conical intersections treated within the multi−mode vibronic coupling approach and its generalizations
H. Köppel
in: Conical Intersections, ed. W. Domcke, D. R. Yarkony and H. Köppel, World Scientific, NJ, Singapore (2004)
Jahn−Teller and pseudo Jahn−Teller vibronic dynamics
H. Köppel, W. Domcke and L. S. Cederbaum
in: Conical Intersections, ed. W. Domcke, D.R. Yarkony and H. Köppel, World Scientific, NJ, (2004)
The multi−mode vibronic−Coupling approach
H. Köppel
Faraday Discuss. 127 (2004), 35−47
Regularized diabatic states and quantum dynamics on intersecting potential energy surfaces
H. Köppel, E. V. Gromov and A. B. Trofimov
Chem. Phys. 304 (2004), 35−49
Multi−mode multi−state quantum dynamics of key five−membered heterocycles: spectroscopy and ultrafast internal conversion
H. Köppel
in: Conical Intersections, ed. W. Domcke, D. R. Yarkony and H. Köppel, World Scientific, NJ, Singapore (2004)
Methods for the construction of diabatic electronic states
W. Domcke, D. R. Yarkony and H. Köppel, eds.
Conical Intersections, Advanced Series in Physical Chemistry 15
World Scientific, NJ, Singapore (2004)
C. Iung, F. Gatti and H.−D. Meyer
J. Chem. Phys. 120 (2004), 6992−6998
Intramolecular Vibrational Energy Redistribution in the highly excited Fluoroform Molecule: A quantum mechanical study using the MCTDH algorithm
M. P. Holland, I. Powis, L. Karlsson, A. B. Trofimov, J. Schirmer and W. von Niessen
Chem. Phys. 297 (2004), 55
A study of the photoinization dynamics of the cyanogen halides
D. J. Haxton, Z. Zhang, H.−D. Meyer, T. N. Rescigno and C. W. McCurdy
Phys. Rev. A 69 (2004), 062714
Dynamics of dissociative attachment of electrons to water through the ²B₁ metastable state of the anion.
E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, H. Köppel, J. Schirmer, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 121 (2004), 4585
Theoretical study of excitations in furan: Spectra and molecular dynamics
R. Gonzalez and P. Schmelcher
Physical Review A 69 (2004), 023402
Rovibrational Spectra of Diatomic Molecules in Strong Electric Fields: The Adiabatic Regime
F. Gatti and H.−D. Meyer
Chem. Phys. 304 (2004), 3−15
Intramolecular Vibrational Energy Redistribution in Toluene: A nine dimensional Quantum mechanical study using the MCTDH algorithm
S. Feuerbach, T. Sommerfeld and L. S. Cederbaum
J. Chem. Phys. 121 (2004), 6628
Extrapolating bound state data of anions into the metastable domain
S. Feuerbacher, T. Sommerfeld and L. S. Cederbaum
J. Chem. Phys. 121 (2004), 6624
Extrapolating bound state data of anions into the metastable domain
S. Feuerbacher and L. S. Cederbaum
J. Chem. Phys. 121 (2004), 5
Jahn−Teller effect for short−lived states: Study of the complex potential energy surfaces
S. Feuerbacher, T. Sommerfeld and L. S. Cederbaum
J. Chem. Phys. 120 (2004), 3201
Intersections of potential energy surfaces of short−lived states: The complex analogue of conical intersection
P. S. Drouvelis, P. Schmelcher and F. K. Diakonos
J. Phys. Cond. Mat. 16 (2004), 3633
Two−Electron Anisotropic Quantum Dots in Magnetic Fields
P. S. Drouvelis, P. Schmelcher and F. K. Diakonos
Phys. Rev. B 69 (2004), 155312
Probing the Shape of Quantum Dots with Magnetic Fields
P. Drouvelis, P. Schmelcher and F. K. Diakonos
Physical Review B 69 (2004), 035333
Global View on the Electronic Properties of Two−Electron Anisotropic Quantum Dots
A. Dreuw, G. A. Worth, L. S. Cederbaum and M. Head−Gordon
J. Phys. Chem. B 108 (2004), 19049
Ultrafast photoinitiated long−range electron transfer in cyclophane−bridge zincporphyrin−quinone complexes via conical intersections
L. S. Cederbaum
in: Conical Intersections, ed. W. Domcke, D.R. Yarkony and H. Köppel, World Scientific, NJ, (2004)
Born−Oppenheimer approximation and beyond
L. S. Cederbaum and A. I. Streltsov
Phys. Rev. A 70 (2004), 023610
Self−consistent fragmented excited states of trapped condensates
Christoph Cattarius and Hans−Dieter Meyer
J. Chem. Phys. 121 (2004), 9283−9296
Multi−dimensional density operator propagations in open systems: Model studies on vibrational relaxation and surfaces sticking processes
Ch. Buth, R. Santra and L. S. Cederbaum
Phys. Rev. A 69 (2004), 032505
Non−Hermitian Rayleigh−Schrödinger perturbation theory
I. Burghardt, L. S. Cederbaum and J. T. Hynes
Faraday Discuss. 127 (2004), 395
Environmental effects on a conical intersection: A model study
I. Burghardt, K. B. Møller, G. Parlant, L. S. Cederbaum and E. R. Bittner
Int. J. Quant. Chem. 100 (2004), 1153
Quantum hydrodynamics: Mixed states, dissipation, and a new hybrid quantum−classical approach
M. Bittner and H. Köppel
J. Phys. Chem. A 108 (2004), 11116
Quantum dynamical study of beta−hydrogen transfer in two selected late−transition metal complexes
I. Baldea, A. K. Gupta, L. S. Cederbaum and N. Moiseyev
Phys. Rev. B 69 (2004), 245311
High−harmonic generation by quantum−dot nanorings
I. Baldea and H. Köppel
Eur. Phys. J. D 30 (2004), 209−215
Three−dimensional vibronic analysis of the B' system of Na₃
I. Baldea, H. Köppel and L. S. Cederbaum
Phys. Rev. B 69 (2004), 075307
Impact of phonons on quantum phase transitions in nanorings of coupled quantum dots
V. Averbukh, I. B. Müller and L. S. Cederbaum
Phys. Rev. Lett. 93 (2004), 263002
Mechanism of interatomic Coulombic decay in clusters
O. E. Alon, A. I. Streltsov, K. Sakmann and L. S. Cederbaum
Europhys. Lett. 67 (2004), 8
Continuous configuration−interaction for condensates in a ring
O. A. Al−Hujaj and P. Schmelcher
Phys. Rev. A 70 (2004), 23411
Beryllium in Strong Magnetic Fields
O. A. Al−Hujaj and P. Schmelcher
Phys. Rev. A 70 (2004), 033411
Lithium Atom in a Strong Magnetic Field
C. Woywod, S. Scharfe, R. Krawczyk, W. Domcke and H. Köppel
J. Chem. Phys. 118 (2003), 5880−5893
Theoretical investigation of Jahn−Teller and pseudo−Jahn−Teller interactions in the ammonia cation
A. B. Trofimov, E. V. Gromov, H. Köppel, J. Schirmer, K. C. Prince, R. Richter, M. De Simone and M. Coreno
J. Phys. B 36 (2003), 3805−3816
A theoretical study of the ¹B₁(O1s→π^*) and ¹A₁(O1s→3s) excited states of formaldehyde
J. Trin, M. Monerville, B. Pouilly and H.−D. Meyer
J. Chem. Phys. 118 (2003), 600−609
Photodissociation of the ArHBr complex investigated with the Multi−Configuration Time−Dependent Hartree (MCTDH) approach.
A. Thiel, J. Schirmer and H. Köppel
J. Chem. Phys. 119 (2003), 2088−2101
An intermediate state representation approach to K−shell ionization in molecules. II. Computational tests
A. Streltsov, N. V. Dobrodey and L. S. Cederbaum
J. Chem. Phys. 119 (2003), 3051
Charge transfer effects in molecule−negative ion complexes induced by core ionization
T. Sommerfeld
J. Phys. B 36 (2003), L127
A fresh look at the ²A₁ CO₂⁻ potential energy surface.
T. Sommerfeld, S. Feuerbacher, M. Pernpointner and L. S. Cederbaum
J. Chem. Phys. 118 (2003), 1747
Electronic structure of isolated dianions
P. Schmelcher and L. S. Cederbaum
in: High Magnetic Fields, ed. F. Herlach and N. Miura, World Scientific, London (2002)
Atoms and molecules in strong magnetic fields
J. Schmidt−Klügmann, H. Köppel, S. Schmatz and P. Botschwina
Chem. Phys. Lett. 369 (2003), 21−30
Bilinear Jahn−Teller coupling effects in the methoxy radical: impact on photoelectron spectra and spin−orbit splittings
P. Schlagheck, D. Pingel and P. Schmelcher
Physical Review A 68 (2003), 053410
Collinear Helium Under Periodic Driving: Stabilization of the Asymmetric Stretch Orbit
S. Scheit, L. S. Cederbaum and H.−D. Meyer
J. Chem. Phys. 118 (2003), 2092−2107
Time−dependent interplay between electron emission and fragmentation in the interatomic Coulombic decay
R. Santra and L. S. Cederbaum
Phys. Rev. Lett. 90 (2003), 153401
Coulombic energy transfer and triple ionization in clusters
A. W. Potts, D. M. P. Holland, A. B. Trofimov, J. Schirmer, L. Karlsson and K. Siegbahn
J. Phys. B 36 (2003), 3129
An experimental and theoretical study of the valence shell photoelectron spectra of purine and pyrimidine molecules
M. Pernpointner and L. Visscher
J. Comp. Chem. 24 (2003), 754
Parallelization of four−component calculations. II. Symmetry−driven parallelization of the 4−spinor CCSD algorithm
M. Nest and H.−D. Meyer
J. Chem. Phys. 119 (2003), 24
Dissipative Quantum Dynamics of Anharmonic Oscillators with the Multi−Configuration Time−Dependent Hartree (MCTH) Method
I. Müller, R. Santra and L. S. Cederbaum
Int. J. Quantum. Chem. 94 (2003), 75
Resonances and pseudoresonances in a potential with attractive Coulomb tail: A study using analytic−continuation techniques
B. S. Monozon and P. Schmelcher
Journal of Physics: Condensed Matter 15 (2003), 2725
D⁻ Centre in a Quantum Well in the Presence of Parallel Electric and Strong Magnetic Fields
B. S. Monozon and P. Schmelcher
Physical Review B 67 (2003), 045203
Impurity Center in a Semiconductor Quantum Ring in the Presence of Crossed Magnetic and Electric Fields
H.−D. Meyer and G. A. Worth
Theor. Chem. Acc. 109 (2003), 251−267
Quantum molecular dynamics: Propagating wavepackets and density operators using the Multi−configuration time−dependent Hartree (MCTDH) method
C. W. McCurdy, W. A. Isaacs, H.−D. Meyer and T. N. Rescigno
Phys. Rev. A 67 (2003), 042708−1−19
Resonant vibrational excitation of CO₂ by electron impact: Nuclear dynamics on the coupled components of the ²Π_u resonance
N. V. Kryzhevoi, N. V. Dobrodey and L. S. Cederbaum
J. Chem. Phys. 118 (2003), 2081
Equivalent core model: Extended theory and applications
N. V. Kryzhevoi, N. V. Dobrodey and L. S. Cederbaum
J. Chem. Phys. 119 (2003), 12138
Core−hole Hamiltonians and corrected equivalent core model for systems with equivalent atoms
H. Köppel, I. Baldea and P. G. Szalay
Adv. in Quantum Chem. 44 (2003), 200−217
Combined Jahn−Teller and pseudo Jahn−Teller effects in the benzene radical cation
E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, J. Schirmer and H. Köppel
J. Chem. Phys. 119 (2003), 737−753
Theoretical study of the low−lying excited singlet states of furan
R. Gonzalez and P. Schmelcher
European Physical Journal D 23 (2003), 189
The Sodium Atom in a Strong Magnetic Field
S. Feuerbacher and L. S. Cederbaum
J. Am. Chem. Soc. 125 (2003), 9531
Influence of delocalization on the stability of dianions: Study of a systematic series of dianions with growing electronic localization
S. Feuerbacher, T. Sommerfeld, R. Santra and L. S. Cederbaum
J. Chem. Phys. 118 (2003), 6188
Complex absorbing potentials in the framework of electron propagator theory. II. Application to temporary anions.
P. S. Drouvelis, P. Schmelcher and F. K. Diakonos
Europhysics Letters 64 (2003), 232
Two−Electron Anisotropic Quantum Dots
L. S. Cederbaum and A. I. Streltsov
Phys. Lett. A 318 (2003), 564
Best mean−field for condensates
L. S. Cederbaum and N. Moiseyev
Is. J. Chem. 43 (2003), 267
On the collapse and restoration of condensates in n dimensions in the mean−field approximation
L. S. Cederbaum, R. S. Friedman, V. M. Ryaboy and N. Moiseyev
Phys. Rev. Lett. 90 (2003), 013001
Conical intersections and bound states in the continuum
Ch. Buth, R. Santra and L. S. Cederbaum
J. Chem. Phys. 119 (2003), 7763
Ionization of the xenon fluorides
Ch. Buth, R. Santra and L. S. Cederbaum
J. Chem. Phys. 119 (2003), 10575
Impact of interatomic electronic decay processes on Xe4d hole decay in the xenon fluorides
J. Breidbach and L. S. Cederbaum
J. Chem. Phys. 118 (2003), 3983
Migration of holes: Formalism, mechanisms, and illustrative applications
M. Bittner and H. Köppel
Phys. Chem. Chem. Phys. 5 (2003), 4604−4611
Reaction path description of the vinylidene−acetylene isomerization
V. G. Bezchastnov, P. Schmelcher and L. S. Cederbaum
Phys. Chem. Chem. Phys. 5 (2003), 4981
Magnetically induced anions
V. G. Bezchastnov and L. S. Cederbaum
Phys. Rev. A 68 (2003), 012501
Moving magnetically induced anions: Possibility of a description of quantum states
O. E. Alon and L. S. Cederbaum
in: Fundamental World of Quantum Chemistry, ed. E. J. Brändas and E. S. Kryachko, Kluwer, Dordrecht (2003)
Green function for elastic scattering from open−shell many−body targets
O. E. Alon
J. Phys.: Conds. Matt. 14 (2003), 2489
From spatial symmetry to vibrational spectroscopy of single−walled nanotubes
O. E. Alon
Phys. Rev. B 67 (2003), 121103
Bulk photogalvanic effects beyond second order
O. E. Alon and L. S. Cederbaum
Phys. Rev. B 68 (2003), 033105
Hellman−Feynman theorem at degeneracies
O. A. Al−Hujaj and P. Schmelcher
Physical Review A 68 (2003), 053403
Electromagnetic Transitions of the Helium Atom in Superstrong Magnetic Fields
O. A. Al−Hujaj and P. Schmelcher
Physical Review A 67 (2003), 023403
The Helium Atom in Superstrong Magnetic Fields
N. Zint, A. Dreuw and L. S. Cederbaum
J. Am. Chem. Soc. 124 (2002), 4910
Gas−phase stability of derivatives of the closo−hexaborate dianion B₆H₆²⁻
M. N. R. Wohlfarth and L. S. Cederbaum
J. Chem. Phys. 116 (2002), 8723
Systematic corrections to the equivalent core model
M. N. R. Wohlfarth and L. S. Cederbaum
Phys. Rev. A 65 (2002), 052703
Ionization of core electrons
R. Wesendrup, G. E. Moyano, M. Pernpointner and P. Schwerdtfeger
J. Chem. Phys. 117 (2002), 7506
Geometry Optimization of Triply Charged Yttrium−Doped Helium Clusters He_nY³⁺
A. B. Trofimov, G. Stelter and J. Schirmer
J. Chem. Phys. 117 (2002), 6402
Electron excitation energies using a consistent third−order propagator approach: Comparison with full configuration interaction and coupled cluster results
A. B. Trofimov, J. Schirmer, D. M. P. Holland, A. W. Potts, L. Karlsson, R. Maripuu and K. Siegbahn
J. Phys. B 35 (2002), 5051
The influence of electron correlation and relativistic effects on the valence shell photoelectron spectrum of iodothiophene
S. Sukiasyan and H.−D. Meyer
J. Chem. Phys. 116 (2002), 10641−10647
Reaction cross section for the H+D₂ (ν₀=1) → HD+D and D+H₂ (ν₀=1) → DH+H systems. A multi−configuration time−dependent Hartree (MCTDH) wave−packet propagation study.
T. Sommerfeld
PCCP 4 (2002), 2511
Coupling between dipole−bound and valence states: the Nitromethane anion
T. Sommerfeld and H.−D. Meyer
J. Phys. B 35 (2002), 1841
Computing the energy−dependent width of temporary anions from L² ab initio methods
T. Sommerfeld
J. Am. Chem. Soc. 124 (2002), 1119
A fresh look at aromatic dianions
R. Santra and L. S. Cederbaum
J. Chem. Phys. 117 (2002), 5511
Complex absorbing potentials in the framework of electron propagator theory. I. General formalism
R. Santra and L. S. Cederbaum
Phys. Rep. 368 (2002), 1
Non−Hermitian electronic theory and applications to clusters
T. N. Rescigno, W. A. Isaacs, A. E. Orel, H.−D. Meyer and C. W. McCurdy
Phys. Rev. A 65 (2002), 32716
Theoretical study of resonant excitation of CO₂ by electron impact
M. Pernpointner
in: Relativistic Quantum Chemistry, ed. P. Schwerdtfeger, Elsevier Science Publishers, Amsterdam (2002)
Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules
M. Pernpointner
J. Phys. B: At. Mol. Opt. Phys. 35 (2002), 383
The effect of the Gaunt interaction on the electric field gradient
P. K. Papachristou, F. K. Diakonos, V. Constantoudis, P. Schmelcher and L. Benet
Physics Letters A 306 (2002), 116
Classical Scattering From an Oscillating Target
M. Nest and H.−D. Meyer
Chem. Phys. Lett. 352 (2002), 486−490
Improving the mapping mechanism of the mapped Fourier method
M. Nest and H.−D. Meyer
J. Chem. Phys. 117 (2002), 10499−10505
Benchmark calculations on high−dimensional Henon−Heiles potentials with the Multi−Configuration Time−Dependent Hartree (MCTDH) Method
H. Nauendorf, G. A. Worth, H.−D. Meyer and O. Kühn
J. Phys. Chem. 106 (2002), 719−724
Multi−configuration time−dependent Hartree Dynamics on an ab initio Reaction Surface: Ultrafast Laser−Driven Proton Motion in Phthalic Acid Monomethylester.
I. B. Müller, J. Zobeley and L. S. Cederbaum
J. Chem. Phys. 117 (2002), 1085
Comparison of electronic decay of valence ionized fluorinated carbanions and their acids
H. Köppel, M. Döscher, I. Baldea, H.−D. Meyer and P. G. Szalay
J. Chem. Phys. 117 (2002), 2657−2671
Multistate vibronic interactions in the benzene radical cation. II. Quantum dynamical simulations
A. M. Kenis, L. S. Cederbaum and N. Moiseyev
J. IEEE Quantum Electron., 38 (2002), 1638
Enhancement of power transfer in periodic array of optical waveguides via intermediate Bloch states
M. V. Ivanov and P. Schmelcher
Physical Review B 65 (2002), 205313
Two−Dimensional Negative Donors in Magnetic Fields
D. M. P. Holland, A. W. Potts, L. Karlsson, A. B. Trofimov and J. Schirmer
J. Phys. B 35 (2002), 1741
The influence of shape resonance phenomena on the valence shell photoionization dynamics of silicon tetrafluoride
H. Gnaser, A. Dreuw and L. S. Cederbaum
J. Chem. Phys. 117 (2002), 7002
Discovery of a new class of stable gas−phase dianions: Mixed oxygen−carbon cluster (n=5−19)
R. S. Friedman, I. Podzielinski, L. S. Cederbaum, V. M. Ryaboy and N. Moiseyev
J. Phys. Chem. A 106 (2002), 4320
Vibronic resonances arising from conically intersecting electronic states
D. J. Frantzeskakis, G. Theocharis, F. K. Diakonos, P. Schmelcher and Yu. S. Kivshar
Physical Review A 66 (2002), 053608
Interaction of Dark Solitons with Localized Impurities in Bose−Einstein Condensates
S. Feuerbacher, A. Dreuw and L. S. Cederbaum
J. Am. Chem. Soc. 124 (2002), 3163
Cyclic carbon cluster dianions and their aromaticity
A. Dreuw, T. Sommerfeld and L. S. Cederbaum
J. Chem. Phys. 116 (2002), 6039
Short− and long−lived electronic states of BF⁻
A. Dreuw and L. S. Cederbaum
in: Theoretical Prospects of Negative Ions, ed. J. Kalcher, Research Signpost, Kerala (2002)
Free stable and long−lived multiply charged anions
A. Dreuw and L. S. Cederbaum
Chem. Rev. 102 (2002), 181
Multiply charged anions in the gas phase
A. Dreuw, H. Schweinsberg and L. S. Cederbaum
J. Phys. Chem. A 106 (2002), 1406
Long−lived gas−phase dianions containing tetrahedrally coordinated oxygen atoms: O(BN)₄²⁻ and O(C₂)₄²⁻
A. Dreuw, N. Zint and L. S. Cederbaum
J. Am. Chem. Soc. 124 (2002), 10903
Dianionic tetraborates do exist as stable entities
M. Döscher, H. Köppel and P. G. Szalay
J. Chem. Phys. 117 (2002), 2645−2656
Multistate vibronic interactions in the benzene radical cation. I. Electronic structure calculations
N. V. Dobrodey, A. I. Streltsov, L. S. Cederbaum, C. Villani and F. Tarantelli
J. Chem. Phys. 117 (2002), 3533
Foreign and native coordination effects in core−level spectra of mixed Be−Mg clusters
N. V. Dobrodey, A. I. Streltsov and L. S. Cederbaum
Phys. Rev. A 65 (2002), 23203
Strong interatomic effects accompanying core ionization of atomic clusters
N. V. Dobrodey, A. I. Streltsov and L. S. Cederbaum
Phys. Rev. A 65 (2002), 22501
Core ionized states and spectra of Be and Mg dimers
N. V. Dobrodey, A. I. Streltsov, L. S. Cederbaum, C. Villani and F. Tarantelli
Phys. Rev. B 66 (2002), 165103
Strong charge−transfer effects in the Mg2p−1 core−level spectrum of MgB2
V. Brems, T. Beyer, B. M. Nestmann, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 117 (2002), 10635−10647
Ab initio study of the resonant electron attachment to the F₂ molecule
V. G. Bezchastnov, P. Schmelcher and L. S. Cederbaum
Phys. Rev. A 65 (2002), 042512
Magnetically induced anions: Classical dynamics
V. G. Bezchastnov, L. S. Cederbaum and P. Schmelcher
Phys. Rev. A 65 (2002), 032501
Magnetically induced anions: Basic theory
W. Becken and P. Schmelcher
Physical Review A 65 (2002), 033416
Electromagnetic Transitions of the Helium Atom in Strong Magnetic Fields
I. Baldea and L. S. Cederbaum
. Phys. Rev. Lett. 89 (2002), 133003
Orbital picture of ionization and its breakdown in nanoarrays of quantum dots
O. E. Alon and L. S. Cederbaum
J. Phys. A 35 (2002), L 303
Scattering from open−shell many−body targets
J. Zobeley, R. Santra and L. S. Cederbaum
J. Chem. Phys. 115 (2001), 5076
Electronic decay in weakly bound heteroclusters: Energy transfer versus electron transfer
G. A. Worth and L. S. Cederbaum
Chem. Phys. Lett. 348 (2001), 477
Electron transfer along a conjugated chain: the allene radical cation
G. A. Worth and L. S. Cederbaum
Chem. Phys. Lett. 338 (2001), 219
Mediation of ultrafast electron transfer in biological systems by conical intersections
A. B. Trofimov, J. Schirmer, D. M. P. Holland, L. Karlsson, R. Maripuu, K. Siegbahn and A. W. Potts
Chem. Phys. 263 (2001), 167
An experimental and theoretical study of the valence shell photoelectron spectra of thiophene, 2−chlorothiophene and 3−chlorothiophene
A. B. Trofimov, T. E. Moskovskaya, E. V. Gromov, H. Köppel and J. Schirmer
Phys. Rev. A 64 (2001), 022504
Theoretical study of K−shell excitations in formaldehyde
S. Sukiasyan and H.−D. Meyer
J. Phys. Chem. A 105 (2001), 2604−2611
On the effect of initial rotation on reactivity. A multi−configuration time−dependent Hartree (MCTDH) wave−packet propagation study on the H+D₂ and D+H₂ reactive scattering systems.
T. Sommerfeld
Computer Phys. Comm. 2 (2001), 677
Electron−induced chemistry of 5−Chlorouracil
T. Sommerfeld
PCCP 3 (2001), 2394
FCN⁻ and FNC⁻ radical anions
T. Sommerfeld and R. Santra
Int. J. Quant. Chem. 82 (2001), 218
An efficient method to perform CAP/CI calculations for temporary anions
R. Schork and H. Köppel
Phys. Chem. Chem. Phys. 3 (2001), 891−894
Theoretical investigation of the photoelectron spectra of the vinylidene anions
R. Schork and H. Köppel
J. Chem. Phys. 115 (2001), 7907−7923
Barrier recrossing in the vinylidene−acetylene isomerization reaction: A five−dimensional ab initio quantum dynamical investigation
P. Schmelcher
Physical Review A 64 (2001), 063412
Giant Dipole States of Multi−Electron Atoms in Crossed Fields
P. Schmelcher, T. Detmer and L. S. Cederbaum
Phys. Rev. A 64 (2001), 023410
Excited states of the hydrogen molecule in magnetic fields: The triplet states of the parallel configuration
J. Schirmer and A. Thiel
J. Chem. Phys. 115 (2001), 10621
An intermediate state representation approach to K−shell ionization in molecules. I. Theory
R. Santra and L. S. Cederbaum
J. Chem. Phys. 115 (2001), 6853
An efficient combination of computational techniques for investigating electronic resonance states in molecules
R. Santra, J. Zobeley, L. S. Cederbaum and F. Tarantelli
J. Electr. Spetr. Relat. Phen. 114 (2001), 41
Intermolecular Coulombic decay of clusters
R. Santra, J. Zobely and L. S. Cederbaum
Phys. Rev. B 64 (2001), 245104
Electronic decay of valence holes in clusters and condensed matter
A. W. Potts, A. B. Trofimov, J. Schirmer, D. M. P. Holland and L. Karlsson
Chem. Phys. 271 (2001), 337
An experimental and theoretical study of the valence shell photoelectron spectra of 2−bromothiophene and 3−bromothiophene
D. Pingel, P. Schmelcher and F. K. Diakonos
Physical Review E 64 (2001), 026214
Detecting Unstable Periodic Orbits in Chaotic Continuous−Time Dynamical Systems
B. Monozon and P. Schmelcher
Superlattices and Microstructures 29 (2001), 379
Decay of Charged Complexes in Quasi−2D Semiconductor Structures in the Presence of Electric Fields
B. Monozon and P. Schmelcher
Journal of Physics: Condensed Matter 13 (2001), 3727
Charged Donor in a Narrow Quantum Well in the Presence of in Plane Crossed Magnetic and Electric Fields
N. Moiseyev, R. Santra, J. Zobeley and L. S. Cederbaum
J. Chem. Phys. 114 (2001), 7351
Fingerprints of the nodal structure of autoionizating vibrational wave functions in clusters: Interatomic Coulombic decay in Ne dimer
K. Malsch, G. Hohlneicher, R. Schork and H. Köppel
Phys. Chem. Chem. Phys. 3 (2001), 5393−5407
A quantum dynamical investigation of the vibronic structure of singlet and triplet spectra of acetylene
S. Mahapatra, G. A. Worth, H. −D. Meyer, L. S. Cederbaum and H. Köppel
J. Phys. Chem. A 105 (2001), 5567−5576
The A²E B²B₂ photoelectron bands of allene beyond the linear coupling scheme: An ab initio dynamical study including all fifteen vibrational modes
S. Mahapatra, H. Köppel and L. S. Cederbaum
J. Phys. Chem. A 105 (2001), 2321
Reactive scattering dynamics on conically intersecting potential energy surfaces: The H+H₂ exchange reaction
H. Köppel, J. Gronki and S. Mahapatra
J. Chem. Phys. 115 (2001), 2377−2388
Construction scheme for regularized diabatic states
S. Jordan, P. Schmelcher and W. Becken
Astronomy and Astrophysics 376 (2001), 614
Stationary Components of He I in Strong Magnetic Fields − a Tool to Identify Magnetic DB White Dwarfs
M. V. Ivanov and P. Schmelcher
Advances in Quantum Chemistry 40 (2001), 361
Finite−Difference Calculations for Atoms and Diatomic Molecules in Strong Magnetic and Static Electric Fields
M. V. Ivanov and P. Schmelcher
European Physical Journal D 14 (2001), 279
The Beryllium Atom and Beryllium Positive Ion in Strong Magnetic Fields
M. V. Ivanov and P. Schmelcher
Journal of Physics B 34 (2001), 2031
The Boron Atom and Boron Positive Ion in Strong Magnetic Fields
M.−C. Heitz and H.−D. Meyer
J. Chem. Phys. 114 (2001), 1382−1392
Rotational and diffractive inelastic scattering of a diatom on a corrugated surface: A multiconfiguration time−dependent Hartree (MCTDH) study on N₂/LiF(001)
F. Gatti, M. H. Beck, G. A. Worth and H.−D. Meyer
PCCP 3 (2001), 1576−1582
A hybrid approach of the multi−configuration time−dependent Hartree and filter−diagonalisation methods for computing bound−state spectra. Application to HO₂.
A. Dreuw and L. S. Cederbaum
J. Phys. Chem. A 105 (2001), 10577
Electron emission from N(BF₃)₄³− hindered by a sphere of negative charges
A. Dreuw and L. S. Cederbaum
Phys. Rev. A 63 (2001), 049904
Nature of the repulsive Coulomb barrier in multiply charged negative ions
A. Dreuw and L. S. Cederbaum
Phys. Rev. A 63 (2001), 012501
Nature of the repulsive Coulomb barrier in multiply charged negative ions
N. Dobrodey, A. I. Streltsov and L. S. Cederbaum
Chem. Phys. Lett. 339 (2001), 263
Interatomic response to core ionization of atomic clusters
M. S. Deleuze, A. B. Trofimov and L. S. Cederbaum
J. Chem. Phys. 115 (2001), 5859
Valence one−electron and shake−up ionization bands of polycyclic aromatic hydrocarbons: Benzene, naphthalene, anthracene, naphthacene and pentacene
L. S. Cederbaum
Ann. Phys. (N.Y.) 291 (2001), 169
Optical potential and propagators for elastic and inelastic scattering from many−body targets
Chr. Cattarius, G. A. Worth, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 115 (2001), 2088−2100
All mode dynamics at the conical intersection of an octa−atomic molecule: Multi−configuration time−dependent Hartree MCTDH investigation on the butatriene cation
I. Burghardt and L. S. Cederbaum
J. Chem. Phys. 115 (2001), 10312
Hydrodynamic equations for mixed quantum states. II. Coupled electronic states
I. Burghardt and L. S. Cederbaum
J. Chem. Phys. 115 (2001), 10303
Hydrodynamic equations for mixed quantum states. I. General formulation
J. Brand and L. S. Cederbaum
Adv. Quant. Chem. 38 (2001), 65
Theory of extended two−particle Green's functions
V. G. Bezchastnov, L. S. Cederbaum and P. Schmelcher
Phys. Rev. Lett. 86 (2001), 5450
Stability of negatively charged ions moving in magnetic field
M. H. Beck and H.−D. Meyer
J. Chem. Phys. 114 (2001), 2036−2046
Efficiently computing bound−state spectra: A hybrid approach of the multi−configuration time−dependent Hartree and filter−diagonalization methods.
W. Becken and P. Schmelcher
Physical Review A 63 (2001), 053412
Higher Angular Momentum States of the Helium Atom in a Strong Magnetic Field
I. Baldea, H. Köppel and L. S. Cederbaum
Synthetic Metals 119 (2001), 561
Tunneling−driven quantum phase transitions in mesoscopic commensurate systems
I. Baldea, H. Köppel and L. S. Cederbaum
Eur. Phys. J. B 20 (2001), 289
Collective quantum tunneling of strongly correlated electrons in commensurate mesoscopic rings
I. Baldea, H. Köppel and L. S. Cederbaum
Phys. Rev. B 63 (2001), 155308
Symmetry−adapted BCS−type trial wave functions for mesoscopic rings
P. Winkler and L. S. Cederbaum
Phys. Rev. A 61 (2000), 52701
Inelastic propagators for nonelectronic−projectile − electronic−target interactions: Analysis of the leading contributions
A. B. Trofimov, E. V. Gromov, T. E. Moskovskaya and J. Schirmer
J. Chem. Phys. 113 (2000), 6716
Theoretical evidence for a bound doubly−excited ¹B₂(C1s,n→π^*2) state in H₂CO below the C1s ionization threshold
T. Sommerfeld
Phys. Rev. Lett. 85 (2000), 956
On resonance states of atomic di−anions
T. Sommerfeld
J. Phys. Chem. A 104 (2000), 8806
Lifetimes of metastable dianions: CN₂²⁻, C₄²⁻, and CO₃²⁻
T. Sommerfeld, F. Tarantelli, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 112 (2000), 6635−6642
Ab inito calculation of energies and lifetimes of metastable dianions: The C₂⁻² resonance.
T. Sommerfeld and F. Tarantelli
J. Chem. Phys. 112 (2000), 2106
Subspace Iteration Techniques for the Calculation of Resonances using Complex Symmetric Hamiltonians
R. Schork and H. Köppel
Chem. Phys. Lett. 326 (2000), 277−282
Unexpected stability of vinylidene from 5D ab initio quantum−dynamical calculations
P. Schmelcher, T. Detmer and L. S. Cederbaum
Phys. Rev. A 61 (2000), 43411
Excited states of the hydrogen molecule in magnetic fields: The singlet Σ states of the parallel configuration
P. Schmelcher and L. S. Cederbaum
Comments on Atomic and Molecular Physics D2 (2000), 123
Magnetic field induced two−body phenomena in atoms
R. Santra, J. Breidbach, J. Zobeley and L. S. Cederbaum
J. Chem. Phys. 112 (2000), 9243
Parallel filter diagnonalization: A novel method to resolve quantum states in dense spectral regions
R. Santra, J. Zobeley, L. S. Cederbaum and N. Moiseyev
Phys. Rev. Lett. 85 (2000), 4490
Interatomic Coulombic decay in van der Waals clusters and impact of nuclear dynamics
R. Santra, J. Zobeley and L. S. Cederbaum
Chem. Phys. Lett. 324 (2000), 416
Inner−valence ionization of molecular anions and ultrafast relaxation by electron emission
A. Raab and H.−D. Meyer
Theor. Chem. Acc. 104 (2000), 358−369
Multiconfigurational expansions of density operators: equations of motion and their properties
A. Raab and H.−D. Meyer
J. Chem. Phys. 112 (2000), 10718−10729
A numerical study on the performance of the multiconfiguration time−dependent Hartree method for density operators.
D. Pingel, P. Schmelcher, F. K. Diakonos and O. Biham
Physical Review E 62 (2000), 2119
Theory and Applications of the Systematic Detection of Unstable Periodic Orbits in Dynamical Systems
V. S. Melezhik and P. Schmelcher
Physical Review Letters 84 (2000), 1870
Quantum Energy Flow in Atomic Ions Moving in Magnetic Fields
S. A. Malinovskaya and L. S. Cederbaum
Int. J. Quant. Chem. 80 (2000), 950
The role of coherence and time in the mechanism of dynamical symmetry breaking and localization
S. A. Malinovskaya and L. S. Cederbaum
Phys. Rev. A 61 (2000), 42706
Violation of electronic optical selection rules in X−ray emission by nuclear dynamics: Time−dependent formulation
S. Mahapatra, H. Köppel, L. S. Cederbaum, P. Stampfuß and W. Wenzel
Chem. Phys. 259 (2000), 211−226
Nonadiabatic wave packet dynamics on the coupled X²A₁/A²B₂ electronic states of NO₂ based on new ab initio potential energy surfaces
H. Köppel, M. Döscher and S. Mahapatra
Int. J. Quant. Chem. 80 (2000), 942−949
Femtosecond wavepacket dynamics on strongly coupled potential energy surfaces
M. V. Ivanov and P. Schmelcher
Physical Review A 61 (2000), 022505
Ground States of the Atoms H, He,..., Ne and their Singly Positive Ions in Strong Magnetic Fields: The High Field Regime
U. Höper, P. Botschwina and H. Köppel
J. Chem. Phys. 112 (2000), 4132−4142
Theoretical study of the Jahn−Teller effect in X²E CH₃O
D. M. P. Holland, D. A. Shaw, L. Karlsson, L. G. Shpinkova, L. Cooper, A. B. Trofimov and J. Schirmer
Molecular Phys. 98 (2000), 1939
An experimental and theoretical investigation of the valence shell photoelectron spectrum of cyanogen chloride
A. Dreuw and L. S. Cederbaum
J. Chem. Phys. 112 (2000), 7400
Tunneling lifetimes of metastable and binding properties of stable covalent BeCn2− (n=4,6) dianions
N. V. Dobrodey, L. S. Cederbaum and F. Tarantelli
Phys. Rev. B 61 (2000), 7336
Local and nonlocal effects in the core ionization of metal−molecule adsorbates and cluster systems
F. K. Diakonos, D. Pingel and P. Schmelcher
Physical Review E 62 (2000), 4413
Analyzing Lyapunov Spectra of Chaotic Dynamical Systems
M. S. Deleuze, M. G. Giuffreda, J.−P. Francois and L. S. Cederbaum
J. Chem. Phys. 112 (2000), 5325
Valence one−electron and shake−up ionization bands of carbon clusters. II. The C_n (n = 4,6,8,10) rings
M. S. Deleuze, M. G. Giuffreda, J.−P. Francois and L. S. Cederbaum
J. Phys. Chem. A 104 (2000), 1130
Ionization bands and electron affinities of mixed boron−nitrogen B_nC_n clusters (n = 3,4,5)
M. Cizek, J. Horacek and H.−D. Meyer
Computer Phys. Comm. 131 (2000), 41−51
Schwinger−Lanczos algorithm for calculating off−shell T−matrix elements and Wynn's epsilon algorithm.
L. S. Cederbaum
Phys. Rev. Lett. 85 (2000), 3072
Optical Potentials for inelastic scattering from many−body targets
V. G. Bezchastnov, P. Schmelcher and L. S. Cederbaum
Phys. Rev. A 61 (2000), 52512
Bound states of negatively charged ions induced by a magnetic field
W. Becken and P. Schmelcher
Journal of Physics B 33 (2000), 545
Nonzero Angular Momentum States of the Helium Atom in Strong Magnetic Fields
W. Becken and P. Schmelcher
Journal of Computational and Applied Mathematics 126 (2000), 449
The Analytical Continuation of the Gaussian Hypergeometric Function ₂F₁(a,b;c;z) for Arbitrary Parameters
M. H. Beck, A. Jäckle, G. A. Worth and H.−D. Meyer
Physics Reports 324 (2000), 1−105
The multiconfiguration time−dependent Hartree (MCTDH) method: A highly efficient algorithm for propagating wavepackets.
I. Baldea, H. Köppel and L. S. Cederbaum
Solid State Comm. 115 (2000), 593−597
Tunneling−driven quantum phase transitions in mesoscopic commensurate systems of strongly correlated electrons
N. F. Allard, J. Kielkopf, I. Drira and P. Schmelcher
European Physical Journal D 12 (2000), 263
Collision−Induced Satellite in Lyman Profile Due to H−H Collisions
O.−A. Al−Hujaj and P. Schmelcher
Physical Review A 61 (2000), 063413
Ground and Excited States of the Hydrogen Negative Ion in Strong Magnetic Fields
J. Zobeley, L. S. Cederbaum and F. Tarantelli
J. Phys. Chem. A 103 (1999), 11145
Intermolecular Coulombic decay of molecular clusters: Identification of the decay mechanism using a new hole−population analysis
G. A. Worth, H.−D. Meyer and L. S. Cederbaum
Chem. Phys. Lett. 299 (1999), 451
State filtering by a bath: up to 24 mode numerically exact wave packet propagations
A. B. Trofimov, G. Stelter and J. Schirmer
J. Chem. Phys. 111 (1999), 9982−9999
A consistent third−order propagator method for electronic excitation.
A. Thiel and H. Köppel
J. Chem. Phys. 110 (1999), 9371−9383
Proposal and numerical test of a simple diabatization scheme.
T. Sommerfeld
Chem. Phys. Lett. 304 (1999), 98
On Long−lived HCCH⁻ States
H. −D. Schulte, L. S. Cederbaum and F. Tarantelli
Phys. Rev. A 60 (1999), 2047
Valence−hole localization in core−valence doubly ionized states of ionic molecules and its impact on KLV Auger spectroscopy
J. Schön and H. Köppel
J. Phys. Chem. 103 (1999), 8579−8584
Excitation of pseudorotational vibronic motion through fs pump−probe spectroscopy: a 2D computational study
P. Schmelcher, M. V. Ivanov and W. Becken
Phys. Rev. A. 59 (1999), 3424
Exchange and Correlation Energies of Atoms and Molecules in Strong Magnetic Fields.
R. Santra, L. S. Cederbaum and H.−D. Meyer
Chem. Phys. Lett. 303 (1999), 413
Electronic decay of molecular clusters: non stationary states by standard quantum chemistry methods
A. Raab, G. A. Worth, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 110 (1999), 936−946
Molecular dynamics of pyrazine after excitation to the S2 electronic state using a realistic 24−mode model hamiltonian.
A. Raab, I. Burghardt and H.−D. Meyer
J. Chem. Phys. 111 (1999), 8759
The multiconfiguration time−dependent Hartree method generalized to the propagation of density operators.
D. Pingel, P. Schmelcher and F. K. Diakonos
CHAOS 9 (1999), 357
General Theory and Examples of the Inverse Frobenius−Perron Problem.
E. Pahl, J. Brand, L. S. Cederbaum and F. Tarantelli
Phys. Rev. A 60 (1999), 1079
Impact of narow−band excitation on resonant decay spectra
E. Pahl, L. S. Cederbaum and F. Tarantelli
Phys. Rev. A 60 (1999), 1070
Resonant decay spectra for energetically unselective excitation exemplified by the broadband resonant Auger spectrum of HF
B. S. Monozon and P. Schmelcher
Superlattices and Microstructures 26 (1999), 229
An Exciton in a Quantum Well in the Presence of Crossed Electric and Strong Magnetic Fields
N. Moiseyev and L. S. Cederbaum
J. Phys. B 32 (1999), L279
Suppression of electron correlation and of autoionization by strong laser fields
V. S. Melezhik and P. Schmelcher
Phys. Rev. A. 59 (1999), 4264
Magnetic Field Stimulated Transitions of Excited States in Fast Muonic Helium Ions.
V. S. Melezhik and P. Schmelcher
Hyperfine Interactions 119 (1999), 147
Magnetic Field Stimulated Transitions of Excited States in Fast Muonic Helium Ions
S. Mahapatra, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 110 (1999), 5691−5701
Impact of nonadiabatic coupling between the conically intersecting X²A₁ and A²B₂ states of NO₂ on the negative ion photoelectron spectra of NO⁻₂.
S. Mahapatra and H. Köppel
Chem. Phys. Lett. 306 (1999), 387−394
Semiclassical approch to the Rydberg emission spectra of H₃ and its isotopomers.
S. Mahapatra, L. S. Cederbaum and H. Köppel
J. Chem. Phys. 111 (1999), 10452−10463
Theoretical investigation of Jahn−Teller and pseudo Jahn−Teller coupling effects on the photoelectron spectrum of allene
A. Jäckle, M.−C. Heitz and H.−D. Meyer
J. Chem. Phys. 110 (1999), 241−248
Reaction cross section for the H + D₂ (v=0,1) system for collision energies up to 2.5 eV. A multi−configuration time−dependent Hartree (MCTDH) wave packet calculation.
M. V. Ivanov and P. Schmelcher
Physical Review A 60 (1999), 3558
The Ground State of the Carbon Atom in Strong Magnetic Fields
M. Ingr, H.−D. Meyer and L. S. Cederbaum
J. Phys. B. 32 (1999), L547
Potential energy curve of the X²Σ_u⁺ resonance state of F₂⁻ computed by CAP/CI.
A. Golod, M. S. Deleuze and L. S. Cederbaum
J. Chem. Phys. 110 (1999), 6014
Valence correlation bands of model oligomers of polyethylene: A Green's function study by the band−Lanczos approach
Dreuw and L. S. Cederbaum
J. Phys. B 32 (1999), L 665
Long−lived high−spin states of CO2−: loosely bound complexes between C− and O2
A. Dreuw and L. S. Cederbaum
Phys. Rev. A 59 (1999), 2702
Long−lived high−spin states of small anions: ⁶Π state of CO⁻.
A. Dreuw and L. S. Cederbaum
Int. J. Mass Spec. 188 (1999), 199−204
Long−lived high−spin sextet states of N₂⁻
A. Dreuw and L. S. Cederbaum
J. Chem. Phys. 111 (1999), 1467
Anions made of cations and dianions: [CsC₉]₇]⁻
N. V. Dobrodey, L. S. Cederbaum and F. Tarantelli
J. Phys. Chem. A 102 (1999), 9405
Theoretical evidence for delocalized inequivalent core holes
N. Dobrodey, H. Köppel and L. S. Cederbaum
Phys. Rev. A 60 (1999), 1988−1998
Vibrational structure of the O1s ionization spectrum of CO₂
F. K. Diakonos, D. Pingel and P. Schmelcher
Physics Letters A 264 (1999), 162
A Stochastic Approach to the Construction of One−Dimensional Chaotic Maps with Prescribed Statistical Properties
M. S. Deleuze and L. S. Cederbaum
Adv. Quant. Chem. 35 (1999), 77
The new challenges of the theory of ionization for polymers and solids
M. S. Deleuze, M. G. Giuffreda, J.−P. Francois and L. S. Cederbaum
J. Chem. Phys. 111 (1999), 5851
Valence one−electron and shake−up ionization bands of carbon clusters. I. The C_n (n = 3,5,7,9) chains
L. S. Cederbaum and J. Zobeley
Chem. Phys. Lett. 307 (1999), 205
Ultrafast charge migration by electron correlation
I. Burghardt, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 111 (1999), 2927
Approaches to the approximate treatment of complex molecular systems by the multiconfiguration time−dependent Hartree method
J. Brand, L. S. Cederbaum and H.−D. Meyer
Phys. Rev. A 60 (1999), 2983
Dynamical Green's function and an exact optical potential for electron−molecule scattering including nuclear dynamics
W. Becken, P. Schmelcher and F. K. Diakonos
Journal of Physics B 32 (1999), 1557
The Helium Atom in a Strong Magnetic Field
I. Baldea, H. Köppel and L. S. Cederbaum
Phys. Rev. B 60 (1999), 6646−6654
Structural and magnetic transitions in ensembles of mesoscopic Peierls rings in a magnetic flux
I. Baldea, H. Köppel and L. S. Cederbaum
Synthetic Metals 101 (1999), 394
Structural change in mesoscopic Peierls chains
I. Baldea, H. Köppel and L. S. Cederbaum
J. Phys. Soc. Japan 68 (1999), 1954−1962
Quantum phonon fluctuations in mesoscopic dimerized systems
V. Averbukh, N. Moiseyev, P. Schmelcher and L. S. Cederbaum
Phys. Rev. A 59 (1999), 3695
Transition from Rydberg to giant−dipole−moment states of hydrogen atoms in crossed fields: A suggestion for an experiment
H. Köppel and W. Domke
in: Encyclopedia of computational chemistry, ed. P.v.R Schleyer, Wiley, (1998)
Vibronic dynamics in polyatomic molecules
J. Zobeley, L. S. Cederbaum and F. Tarantelli
J. Chem. Phys. 108 (1998), 9737
Highly excited electronic states of molecular clusters and their decay
G. A. Worth, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 109 (1998), 3518
Relaxation of a system with a conical intersection coupled to a bath: A benchmark 24−dimensional wave packet study treating the environment explicitly
A. B. Trofimov, H. Köppel and J. Schirmer
J. Chem. Phys. 109 (1998), 1025−1040
Vibronic structure of the valence π−photoelectron bands in furan, pyrrole and thiophene.
T. Sommerfeld, U. V. Riss, H.−D. Meyer, L. S. Cederbaum, B. Engels and H. U. Suter
J. Phys. B 31 (1998), 4107
Temporary anions − calculations of energy and life time by absorbing potentials: The N⁻₂ ²Π_g shape resonance
T. Sommerfeld and L. S. Cederbaum
Pys. Rev. Lett. 80 (1998), 3723
Long−lived states of N₂⁻.
J. Shertzer, J. Ackermann and P. Schmelcher
Phys. Rev. A 58 (1998), 1129
Positronium in Crossed Electric and Magnetic Fields: The Existence of a Long−Lived Ground State.
R. Schork and H. Köppel
Theoretical Chemistry Accounts 100 (1998), 204−211
Ab initio quantum dynamical study of the vinylidene−acetylene isomerization.
J. Schön and H. Köppel
J. Chem. Phys. 108 (1998), 1503−1515
Geometric phases and quantum dynamics in spin−orbit coupled systems.
P. Schmelcher
Int. J. Quant. Chem. 70 (1998), 789
On the Ground States of Atoms and Molecules in Strong Magnetic Fields.
P. Schmelcher and F. K. Diakonos
Phys. Rev. E 57 (1998), 2739
A general approach to the finding of Unstable Periodic Orbits in Chaotic Dynamical Systems.
P. Schmelcher, J. Ackermann and J. Shertzer
Nuclear Instruments and Methods − Section B 143 (1998), 202
Stabilization of Matter−Antimatter Atoms in Crossed Electric and Magnetic Fields.
J. Schirmer, A. B. Trofimov and G. Stelter
J. Chem. Phys. 109 (1998), 4734
A non−Dyson third−order approximation scheme for the electron propagator.
U. V. Riss and H.−D. Meyer
J. Phys. B 31 (1998), 2279−2304
The transformative complex absorbing potential method: A bridge between complex absorbing potentials and smooth exterior scaling.
D. Pingel, P. Schmelcher and F. K. Diakonos
Phys. Rev. E 58 (1998), 369
Analytical Solutions to One−Dimensional Dissipative and Discrete Chaotic Dynamics.
E. Pahl, L. S. Cederbaum, H.−D. Meyer and F. Tarantelli
Phys. Rev. Lett. 80 (1998), 1865
Controlled interplay between decay and fragmentation in resonant Auger processes
E. Pahl, H.−D. Meyer, L. S. Cederbaum and F. Tarantelli
J. Electr. Spectr. Relat. Phen. 93 (1998), 17
Theory of wave packet dynamics: resonant Auger spectrum of HF
H.−D. Meyer, G. A. Worth and J.−Y. Fang
J. Chem. Phys. 109 (1998), 349
Comment on ``Generalization of the multiconfigurational time−dependent Hartree method to nonadiabatic systems'' [J. Chem. Phys. 105, 9191 (1996)]
H.−D. Meyer
in: The Encyclopedia of Computational Chemistry, ed. P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III and P. R. Schreiner, John Wiley and Sons, Chichester (1998)
Multiconfiguration time−dependent Hartree method
S. Mahapatra and H. Köppel
Phys. Rev. Lett. 81 (1998), 3116−3119
Quantum mechanical study of optical emission spectra of Rydberg−excited H₃ and its isotopomers
S. Mahapatra and H. Köppel
J. Chem. Phys. 109 (1998), 1721−1733
Spectra and time−dependent dynamics of H₃ near the conical intersection in the (2p)1E' ground electronic manifold.
D. M. Leitner and P. Schmelcher
Rapid Communications Physical Review A 58 (1998), R3383
Mesoscopic Motion of Atomic Ions in Magnetic Fields.
S. Jordan, P. Schmelcher, W. Becken and W. Schweizer
Astronomy and Astrophysics 336 (1998), L33−L36
Evidence for Helium in the Magnetic White Dwarf GD229.
A. Jäckle and H.−D. Meyer
J. Chem. Phys. 109 (1998), 3772−3779
Product representation of potential energy surfaces II.
A. Jäckle and H.−D. Meyer
J. Chem. Phys. 109 (1998), 2614−2623
Calculation of H+H₂ and H+D₂ reaction probabilities within the multiconfiguration time−dependent Hartree approach employing an adiabatic correction scheme.
M. V. Ivanov and P. Schmelcher
Phy. Rev. A 57 (1998), 3793
The Ground State of the Lithium Atom in Strong Magnetic Fields.
A. Dreuw, T. Sommerfeld and L. S. Cederbaum
Theor. Chem. Acc. 100 (1998), 60
Possible long−lived quartet resonance states of CO⁻
A. Dreuw, T. Sommerfeld and L. S. Cederbaum
J. Chem. Phys. 109 (1998), 2727
Mixed silicon−carbon dianions and their stability in the gas phase
N. V. Dobrodey, L. S. Cederbaum and F. Tarantelli
J. Phys. Chem. A 102 (1998), 9405
Theoretical evidence for delocalized inequivalent core holes
N. V. Dobrodey, L. S. Cederbaum and F. Tarantelli
Phys. Rev. B 57 (1998), 7340
Dynamical screening in weak chemisorption systems
N. V. Dobrodey, L. S. Cederbaum and F. Tarantelli
Surface Science 402 (1998), 508
Strong dynamical screening in weak chemisorption systems
N. V. Dobrodey, L. S. Cederbaum and F. Tarantelli
Phys. Rev. B 58 (1998), 2316
Partial localization of core holes in nonsymmetrical systems
N. V. Dobrodey, L. S. Cederbaum and F. Tarantelli
Phys. Rev. B 57 (1998), 1998−7340
Dynamical screening in weak chmisorption systems.
F. K. Diakonos, P. Schmelcher and O. Biham
Phy. Rev. Lett. 81 (1998), 4349
Systematic Computation of the Least Unstable Periodic Orbits in Chaotic Attractors.
T. Detmer, P. Schmelcher and L. S. Cederbaum
J. Chem. Phys. 109 (1998), 9694
Ab initio calculations with a nonspherical Gaussian basis set: Excited states of the hydrogen molecule
T. Detmer, P. Schmelcher, F. K. Diakonos and L. S. Cederbaum
in: Atoms and Molecules in Strong External Fields, ed. P. Schmelcher and W. Schweizer, Plenum Press, New York (1998)
Hydrogen molecule in magnetic fields: On excited sigma states of the parallel configuration
T. Detmer, P. Schmelcher and L. S. Cederbaum
Phys. Rev. A 57 (1998), 1767
The hydrogen molecule in a magnetic field: The lowest states of the pi manifold and the global ground state of the parallel configuration.
M. S. Deleuze and L. S. Cederbaum
in: Polymer−Solid Interfaces: from Models to Real Systems, ed. J. H. Pireaux, J. Delhalle and P. Rudolf, Presses Universitaires de Namur, Namur (1998)
On the adequacy of the one−particle picture of ionization for polymers
L. S. Cederbaum and P. Schmelcher
in: Atoms and Molecules in Strong External Fields, ed. P. Schmelcher and W. Schweizer, Plenum Press, New York (1998)
Neutral two−body systems of charged particles in external fields
L. S. Cederbaum
in: The Encyclopedia of Computational Chemistry, ed. P. v. R. Schleyer, N. L. Allinger, T. Clask, J. Gasteiger, P. A. Kollmann, H. F. Schaefer III and P. R. Schreiner, Wiley, Chichester (1998)
Green's functions and propagators for chemistry
J. Brand and L. S. Cederbaum
Phys. Rev. A 57 (1998), 4311
First order static excitation potential: Scheme for excitation energies and transition moments
V. Berghof, T. Sommerfeld and L. S. Cederbaum
J. Phys. Chem. A 102 (1998), 5100
Sulfur cluster dianions
M. H. Beck and H.−D. Meyer
J. Chem. Phys. 109 (1998), 3730−3741
Extracting accurate bound−state spectra from approximate wave packet propagation using the filter−diagonalization method.
I. Baldea, H. Köppel and L. S. Cederbaum
Solid State Communications 106 (1998), 733
How small can a Peierls dimerized chain be?
I. Baldea, H. Köppel and L. S. Cederbaum
Solid State Commun. 108 (1998), 607
Interplay between dia− and paramagnetism in ensembles of mesoscopic Peierls rings in a magnetic flux
I. Baldea, H. Köppel and L. S. Cederbaum
Eur. Phys. J. B 3 (1998), 507
The smooth structural change in mesoscopic Peierls chains
A. B. Trofimov and J. Schirmer
Chem. Phys. 224 (1997), 175
Polarization propagator study of electronic excitation in key heterocyclic molecules II. Furan.
A. B. Trofimov and J. Schirmer
Chem. Phys. 214 (1997), 153−170
Polarization propagator study of electronic excitation in key heterocyclic molecules. I. Pyrrole.
T. Sommerfeld, U. V. Riss, H.−D. Meyer and L. S. Cederbaum
Phys. Rev. A 55 (1997), 1903
Evidence for a metastable state of the fundamental dianion H²⁻
T. Sommerfeld, U. V. Riss, H.−D. Meyer and L. S. Cederbaum
Phys. Rev. Lett. 79 (1997), 1237
Metastable C₂²⁻ dianion
P. Schmelcher
Int. J. Quant. Chem. 64 (1997), 553
Exploring the Topology of the Potential Energy Surfaces of the H₂⁺−Ion in the Presence of a Strong Magnetic Field.
P. Schmelcher and L. S. Cederbaum
Int. J. Quantum Chem. 64 (1997), 501
Molecules in strong magnetic fields: some perspectives and general aspects
P. Schmelcher and F. K. Diakonos
Phys. Rev. Lett. 78 (1997), 4733
Detecting Unstable Periodic Orbits in Chaotic Dynamical Systems.
P. Schmelcher and L. S. Cederbaum
in: Atoms and Molecules in Intense Fields, ed. L. S. Cederbaum, K. C. Kulander and N. H. March, Springer, Berlin (1997)
Two Interacting Charged Particles in Strong Magnetic Fields: A Variety of Two−Body Phenomena
P. Schmelcher and F. K. Diakonos
International Journal of Bifurcation and Chaos 7 (1997), 2459
A Turning Point Analysis of the Ergodic Dynamics of Iterative Maps.
D. Minelli, F. Tarantelli, A. Sgamellotti and L. S. Cederbaum
J. Chem. Phys. 107 (1997), 6070
Ab initio simulation of molecular Auger spectra: Nuclear dynamics effects in the spectra of carbonyl sulfide
F. Mertins, H.−D. Meyer and J. Schirmer
J. Phys. B 30 (1997), 1691−1720
Ground state correlation effects in molecular photoionization at the extended frozen−core Hartree−Fock level.
A. Maderna, H. Pritzkow, W. Siebert, T. Sommerfeld and L. S. Cederbaum
Z. Naturforsch. 52b (1997), 1315
Donor−stabilized trisalkinylboranes. Crystal structure of H₅C₅N−B(CCH)₃ and electronic structure of B(CCH)₃.
H. Köppel, F. X. Gadea, G. Klatt, J. Schirmer and L. S. Cederbaum
J. Chem. Phys. 106 (1997), 4415
Multistate vibronic coupling effects in the K−shell excitation spectrum of ethylene: Symmetry breaking and core−hole localization.
H. Köppel
Z. für Physikal. Chemie 200 (1997), 3−10
Examples of Jahn−Teller coupling effects in molecular spectroscopy and internal conversion dynamics.
B. Kempgens, B. S. Itchkawitz, J. Feldhaus, A. M. Bradshaw, H. Köppel, M. Döscher, F. X. Gadea and L. S. Cederbaum
Chem. Phys. Lett. 277 (1997), 436
Vibronic coupling in the K−shell excitation of ethyne
B. Kempgens, H. Köppel, A. Kivimäki, M. Neeb, L. S. Cederbaum and A. M. Bradshaw
Phys. Rev. Lett. 79 (1997), 3617
Core level energy splitting in the C1s photoelectron spectrum of C₂H₂.
F. X. Gadea, S. Mathieu and L. S. Cederbaum
J. Mol. Struct. (Theochem) 401 (1997), 15
A new perspective in X−ray induced organic chemistry: the acetylene example
A. Dreuw, T. Sommerfeld and L. S. Cederbaum
Angew. Chem. Int. Ed. Engl. 36 (1997), 1889
Stable free dianionic silicon−carbon clusters
M. Döscher and H. Köppel
Chem. Phys. 225 (1997), 93−105
Multiple surface intersections and strong nonadiabatic coupling effects between the D²E_1u and E²B_2u states of C₆H₆⁺.
N. V. Dobrodey, L. S. Cederbaum and F. Tarantelli
Surface Science 379 (1997), 623
On core−hole screening in chemisorption systems
F. K. Diakonos and P. Schmelcher
CHAOS 7 (1997), 239
Turning Point Properties as a Method for the Characterization of the Ergodic Dynamics of One Dimensional Iterative Maps.
T. Detmer, P. Schmelcher, F. K. Diakonos and L. S. Cederbaum
Phys. Rev. A 56 (1997), 1825
Hydrogen molecule in magnetic fields: The ground states of the Σ manifold of the parallel configuration.
M. Deleuze and L. S. Cederbaum
Int. J. Quantum Chem. 63 (1997), 465
Correlation effects in the valence x−ray photoionization spectra of ethylene, butadiene and hexatriene
L. S. Cederbaum, J. Zobeley and F. Tarantelli
Phys. Rev. Lett. 79 (1997), 4778
Giant intermolecular decay and fragmentation of clusters
M. H. Beck and H.−D. Meyer
Z. Phys. D 42 (1997), 113−129
An efficient and robust integration scheme for the equations of motion of the multiconfiguration time−dependent Hartree (MCTDH) method.
I. Baldea, H. Köppel and L. S. Cederbaum
Synthetic Metals 86 (1997), 2221
Electron−phonon coupling in a one−band MX−chain model. A numerical study.
I. Baldea, H. Köppel and L. S. Cederbaum
Phys. Rev. B 55 (1997), 1481
Finite−size effects and quantum phonon fluctuations in the optical absorption edge of dimerized chains
J. Ackermann, J. Shertzer and P. Schmelcher
Phys. Rev. Lett. 78 (1997), 199
Long−lived states of Positronium in crossed magnetic and electric fields.
G. A. Worth, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 105 (1996), 4412
The effect of a model environment on the S₂ absorption spectrum of pyrazine: a wave packet study treating all 24 vibrational modes
H. −G. Weikert, H.−D. Meyer, L. S. Cederbaum and F. Tarantelli
J. Chem. Phys. 104 (1996), 7122
Block Lanczos and many−body theory: Application to the one−particle Green's function
F. Tarantelli, A. Sgamellotti and L. S. Cederbaum
Can. J. Phys. 74 (1996), 789
Green's function calculations for doubly ionized molecular states and simulation of Auger spectra
T. Sommerfeld, U. V. Riss, H.−D. Meyer and L. S. Cederbaum
Phys. Rev. Lett. 77 (1996), 470
Evidence for a resonance state of H²⁻
T. Sommerfeld, M. K. Scheller and L. S. Cederbaum
J. Chem. Phys. 104 (1996), 1464
A new class of free stable doubly negative systems: Three Si₂O₅²⁻ isomers and their interconversion
H. D. Schulte, L. S. Cederbaum and F. Tarantelli
J. Chem. Phys. 105 (1996), 11108
Core−valence doubly ionized states: General aspects, examples, production mechanisms
J. Schirmer and F. Mertins
J. Phys. B 29 (1996), 3559−3580
A new approach to the random phase approximation.
J. Schirmer and F. Mertins
Int. J. Quant. Chem. 58 (1996), 329−339
Size Consistency of an algebraic propagator approach.
U. V. Riss and H.−D. Meyer
J. Chem. Phys. 105 (1996), 1409−1419
Investigation on the reflection and transmission properties of complex absorbing potentials.
E. Pahl, H.−D. Meyer, L. S. Cederbaum, D. Minelli and F. Tarantelli
J. Chem. Phys. 105 (1996), 9175
Adiabatic and nonadiabatic effects of nuclear dynamics in spectra of decaying states: Auger spectrum of HF
E. Pahl, H.−D. Meyer and L. S. Cederbaum
Z. Phys. D 38 (1996), 215
Competition between excitation and electronic decay of short−lived molecular states
F. Mertins, J. Schirmer and A. Tarantelli
Phys. Rev. A 53 (1996), 2153−2168
Algebraic propagator approaches and intermediate−state representations. II. The equation−of−motion methods for N, N±1, N±2 electrons.
F. Mertins and J. Schirmer
Phys. Rev. A 53 (1996), 2140−2152
Algebraic propagator approaches and intermediate−state representations. I. The biorthogonal and unitary coupled−cluster methods.
M. Mayer, L. S. Cederbaum and H. Köppel
J. Chem. Phys. 104 (1996), 8932
Rovibronic coupling in the Na₃B system
M. Mayer and L. S. Cederbaum
J. Chem. Phys. 105 (1996), 4938
Molecular rotations in vibronically coupled systems
D. M. Leitner, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 104 (1996), 434
Statistical properties of molecular spectra and molecular dynamics: Analysis of their correspondence in NO₂ and C₂H₄⁺
U. Kappes and P. Schmelcher
Phys. Lett. A 210 (1996), 409
On the topology of adiabatic electronic potential energy surfaces in a strong magnetic field.
U. Kappes and P. Schmelcher
Phys. Rev. A 53 (1996), 3869
Adiabatic Potential Energy Surfaces of the H₂⁺−Ion in a Strong Magnetic Field.
U. Kappes and P. Schmelcher
Phys. Rev. A 54 (1996), 1313
Adiabatic potential energy surfaces for higher excited states of the H₂⁺−ion in a strong magnetic field.
A. Jäckle and H.−D. Meyer
J. Chem. Phys. 104 (1996), 7974−7984
Product representation of potential energy surfaces.
A. Jäckle and H.−D. Meyer
J. Chem. Phys. 105 (1996), 6778−6786
Time−dependent calculation of reactive flux employing complex absorbing potentials: General aspects and application within the multi−configuration time−dependent Hartree approach.
J. Horacek, F. Gemperle and H.−D. Meyer
J. Chem. Phys. 104 (1996), 8433
Calculation of dissociative attachment of electrons to diatomic molecules by the Schwinger−Lanczos approach.
G. Handke, F. Tarantelli, A. Sgamellotti and L. S. Cederbaum
J. Chem. Phys. 104 (1996), 9531
Theoretical investigations of molecular triple ionization spectra
G. Handke, F. Tarantelli and L. S. Cederbaum
Phys. Rev. Lett. 76 (1996), 896
Triple ionization of carbon monoxide
G. Handke, F. Tarantelli and L. S. Cederbaum
Chem. Phys. Lett. 251 (1996), 26
On the calculation of Shake−off satellite contributions to molecular Auger spectra
F. O. Gottfried, L. S. Cederbaum and F. Tarantelli
J. Chem. Phys. 104 (1996), 9754
The Auger spectra of CF₄ in the light of foreign imaging
F. O. Gottfried, L. S. Cederbaum and F. Tarantelli
Phys. Rev. A 53 (1996), 2118
Ab initio Block Lanczos calculation of the Auger spectra of SiF₄: Strong two−hole localization effects and foreign imaging
M. Ehara, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 105 (1996), 8865
Multiconfiguration time−dependent Hartree (MCTDH) study on rotational and diffractive inelastic molecule−surface scattering
N. V. Dobrodey, L. S. Cederbaum and F. Tarantelli
Phys. Rev. B 54 (1996), 10405
Core hole screening in chemisorption systems: Role of metal−adsorbate π −> π^* charge transfer
F. K. Diakonos and P. Schmelcher
Phys. Lett. A 211 (1996), 199
On the construction of one dimensional iterative maps from the invariant density: The dynamical route to the beta distribution.
M. S. Deleuze and L. S. Cederbaum
J. Chem. Phys. 105 (1996), 7583
Evidence for a partial breakdown of the molecular orbital picture in the ionization spectra of large saturated hydrocarbons
M. S. Deleuze and L. S. Cederbaum
Phys. Rev. B 53 (1996), 13326
Formation of satellite bands in the ionization spectra of extended systems
L. S. Cederbaum
Few−Body Systems 21 (1996), 211
Optical potentials for elastic and inelastic scattering of non−electronic projectiles from electronic targets
J. Brand and L. S. Cederbaum
Ann. of Phys. (N.Y.) 252 (1996), 276
Extended two−particle Green's functions and optical potentials for two−particle scattering by many−body targets
W. Becken and P. Schmelcher
Phys. Rev. A 54 (1996), 4868
Highly excited charged two−body systems in a magnetic field: A perturbation theoretical approach to the classical dynamics.
H. −G. Weikert and L. S. Cederbaum
Chem. Phys. Lett. 237 (1995), 1
On the satellite structure accompanying the ionization of benzene
A. B. Trofimov and J. Schirmer
J. Phys. B 28 (1995), 2299−2324
An efficient polarization propagator approach to valence electron excitation spectra.
F. Tarantelli, L. S. Cederbaum and A. Sgamellotti
J. Electr. Spectry. 76 (1995), 47
The ab initio simulation of Auger spectra
T. Sommerfeld, M. K. Scheller and L. S. Cederbaum
J. Chem. Phys. 103 (1995), 1057
A new class of free stable doubly negative systems: First investigations on the Si_mO_n²⁻ series.
H. D. Schulte and L. S. Cederbaum
J. Chem. Phys. 103 (1995), 698
Potential energy surfaces and dynamics in core−ionized and core−excited states
J. Schön and H. Köppel
J. Chem. Phys. 103 (1995), 9292−9301
Geometric phase effects and wave packet dynamics on intersecting potential energy surfaces.
P. Schmelcher and L. S. Cederbaum
Phys. Rev. Lett. 74 (1995), 662
Classical self−ionization of fast atomic ions in magnetic fields
P. Schmelcher
Phys. Rev. A 52 (1995), 130
On the Interaction of the Collective and Electronic Motion of Atomic Ions in Magnetic Fields.
M. K. Scheller, R. N. Compton and L. S. Cederbaum
Science 270 (1995), 1160
Gas−phase multiply charged anions
U. V. Riss and H.−D. Meyer
J. Phys. B 28 (1995), 1475
Reflection−free Complex Absorbing Potentials.
S. Pal, K. G. Ghose and H.−D. Meyer
Int. J. Quant. Chem. 55 (1995), 291−297
Electron correlation effects in target molecule in low−energy e⁻+N₂ scattering.
P. Müller, S. Huck, H. Köppel, H. Pritzkow and W. Siebert
Z. Naturforsch. 50 (1995), 1476−1484
Synthese und Strukturen von 9,10−Dihydro−9,10−diboraanthracen−Derivaten.
D. Minelli, F. Tarantelli, A. Sgamellotti and L. S. Cederbaum
J. Electr. Spectry. 74 (1995), 1
Advances in the theoretical simulation of Auger spectra of polyatomic molecules: an example
M. Yu. Lavrentiev, H. Köppel and L. S. Cederbaum
Phys. Rev. B 51 (1995), 5790
Phonons in one−dimensional Peierls systems with internal degrees of freedom
H. Kutz and H.−D. Meyer
Phys. Rev. A 51 (1995), 3819−3830
Rotational Excitation of N₂ and Cl₂ Molecules by Electron Impact in the Energy Range 0.001−1000 eV: Investigation of Excitation Mechanisms.
B. Kempgens, B. S. Itchkawitz, K. J. Randall, J. Feldhaus, A. M. Bradshaw, H. Köppel, F. X. Gadea, D. Nordfors, J. Schirmer and L. S. Cederbaum
Chem. Phys. Lett. 246 (1995), 347
Dynamic effects in the C1s excitation spectra of ethene isotopomers
U. Kappes and P. Schmelcher
Phys. Rev. A 51 (1995), 4542
On the Electronic Bond Structure of the Hydrogen Molecular Ion in a Strong Magnetic Field: An Extensive Study of the Parallel Configuration.
A. Jäckle and H.−D. Meyer
J. Chem. Phys. 102 (1995), 5605−5615
Reactive scattering using the multiconfiguration time−dependent Hartree approximation: General aspects and application to the collinear H+H₂ → H₂+H reaction.
G. Handke, F. Tarantelli, A. Sgamellotti and L. S. Cederbaum
J. Electr. Spectry. 76 (1995), 307
Calculating triply ionized states of molecules by Green's functions: Carbon monoxide
G. Handke, F. Tarantelli, A. Tarantelli and L. S. Cederbaum
J. Electr. Spectry. 75 (1995), 109
The ab−initio calculation of very many triply ionized states of molecular systems
R. F. Gunion, H. Köppel, G. W. Leach and W. C. Lineberger
J. Chem. Phys. 103 (1995), 1250−1262
Photoelectron spectroscopy of C₄H₄⁻; ab initio calculations and dynamics of the 1,2−Hydrogen shift in vinylvinylidene.
T. Detmer, P. Schmelcher and L. S. Cederbaum
J. Phys. B 28 (1995), 2903
Rotation−vibration Hamiltonian for neutral diatomic molecules in magnetic fields: dynamical screening of nuclei
M. Deleuze, M. K. Scheller and L. S. Cederbaum
J. Chem. Phys. 103 (1995), 3578
On the size−dependence of the static self−energy in propagator calculations
L. S. Cederbaum
J. Chem. Phys. 103 (1995), 562
Symmetry breaking and localization in resonant photon emission
L. S. Cederbaum and F. Tarantelli
in: Frontiers of Chemical Dynamics, ed. E. Yurtsever, Kluwer, Dordrecht (1995)
Time−dependent nuclear dynamics of decaying states
I. Baldea, H. Köppel and L. S. Cederbaum
Solid State Communications 93 (1995), 817
Analytical results in CDW systems beyond the strong pinning limit
I. Baldea, L. S. Cederbaum and H. Köppel
J. Phys. Soc. Jpn. 64 (1995), 356
Analytical explanation for numerical simulation results on CDW
I. Baldea, H. Köppel and L. S. Cederbaum
Phys. Rev. B 52 (1995), 11845
Coexistence of short− and large−scale phase variations in a charge−density wave weakly coupled to impurities
F. Tarantelli, A. Sgamellotti and L. S. Cederbaum
Phys. Rev. Lett. 72 (1994), 428
Aggregation state effects in Auger spectroscopy: The fluorine KLL spectrum of KF
A. Tarantelli and L. S. Cederbaum
Phys. Rev. A 49 (1994), 3407
Consistency of approximation schemes in many−body theory
F. Tarantelli, A. Sgamellotti and L. S. Cederbaum
J. Electr. Spectry. 68 (1994), 297
The calculation of molecular Auger spectra
T. Sommerfeld, M. K. Scheller and L. S. Cederbaum
J. Phys. Chem. 98 (1994), 8914
Small dicationic carbon clusters: General aspects on their stability and results of C₉²⁻.
R. Skodje, R. Sadeghi, H. Köppel and J. Krause
J. Chem. Phys. 101 (1994), 1725−1729
Spectral quantization of transition state dynamics for the three−dimensional H+H₂ reaction.
J. Schön and H. Köppel
Chem. Phys. Lett. 231 (1994), 55−63
Femtosecond time−resolved ionization spectroscopy of Na₃(B) and the question of the geometric phase.
P. Schmelcher and D. L. Shepelyansky
Phys. Rev. B 49 (1994), 7418
Chaotic and Ballistic Dynamics for Two−Dimensional Electrons in Periodic Magnetic Fields.
P. Schmelcher, L. S. Cederbaum and U. Kappes
in: Conceptual trends in quantum chemistry, ed. E. S. Kryachko and J. L. Calais, Kluwer Acad. Publ., Netherlands (1994)
Molecules in magnetic fields: fundamental aspects
M. K. Scheller and L. S. Cederbaum
J. Chem. Phys. 100 (1994), 8943
Construction principle for stable multiply−negative charged molecular systems. Part II. Triply−negative charged systems
M. K. Scheller and L. S. Cederbaum
J. Chem. Phys. 100 (1994), 8934
Construction principle for stable multiply−negative charged molecular systems. Part I. Doubly−negative charged systems
M. K. Scheller and L. S. Cederbaum
J. Chem. Phys. 101 (1994), 3962
Stable multiply negative ionic chains: How many excess electrons can a finite quasilinear molecule hold
H. Müller and H. Köppel
Chem. Phys. 183 (1994), 107−116
Adiabatic wave−packet motion on conically intersecting potential energy surfaces: the case of SO₂(¹B₁−¹A₂).
H. Müller, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 101 (1994), 10263
Three dimensional nuclear dynamics on conically intersecting potential energy surfaces of O₃⁺ (²A₁−²B₂ )
H.−D. Meyer
Chem. Phys. Lett. 223 (1994), 465−468
On the equivalence of the log−derivative Kohn principle with the R−matrix method.
M. Mayer, L. S. Cederbaum and H. Köppel
J. Chem. Phys. 100 (1994), 899
Ground state dynamics of NO₃: multimode vibronic borrowing including thermal effects
D. M. Leitner, H. Köppel and L. S. Cederbaum
Phys. Rev. Lett. 73 (1994), 2970
Effects of symmetry breaking on spectra of chaotic Hamiltonian systems
D. Leitner and L. S. Cederbaum
Phys. Rev. E 49 (1994), 114
Some properties of invariant random−matrix ensembles and their connection to ergodic and nonergodic Hamiltonian systems
H. Köppel and R. Meiswinkel
Z. Phys. D 32 (1994), 153−156
Point−charge model for vibronic coupling constants of metal atom trimers.
U. Kappes, P. Schmelcher and T. Pacher
Phys. Rev. A 50 (1994), 3775
Influence of a Strong Magnetic Field on the Chemical Bond of the Excited Hydrogen Molecular Ion.
U. Kappes and P. Schmelcher
J. Chem. Phys. 100 (1994), 2878
Atomic Orbital Basis Set Optimization for Ab Initio Calculations of Molecules with Hydrogen Atoms in Strong Magnetic Fields.
A. D. Hammerich, U. Manthe, R. Kosloff, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 101 (1994), 5623
Time−dependent photodissociation of methyl iodide with five active modes
S.−L. Drechsler, J. Malek, M. Lavrentiev and H. Köppel
Phys. Rev. B 49 (1994), 233−243
Optical phonons of alternating chains with 3/4−filled bands and internal degrees of freedom: A simple model for Ca₂CuO₃.
O. Dippel, P. Schmelcher and L. S. Cederbaum
Phys. Rev. A 49 (1994), 4415
Charged anisotropic harmonic oscillator and the hydrogen atom in crossed fields
L. S. Cederbaum and P. Winkler
Theoret. Chim. Acta 88 (1994), 257
Dilatation transformation and sum rules for general potentials including self−consistent potentials
K. Zähringer, H.−D. Meyer, L. S. Cederbaum, F. Tarantelli and A. Sgamellotti
Chem. Phys. Lett. 206 (1993), 247
All ab initio Auger spectra of HF and LiF: energies, intensities and vibrational shifts and broadenings
H.−G. Weikert and L. S. Cederbaum
J. Chem. Phys. 99 (1993), 8877
Free doubly negative tetrahalides
F. Tarantelli and L. S. Cederbaum
Phys. Rev. Lett. 71 (1993), 649
Foreign imaging in Auger spectroscopy: The Si 2p spectrum of silicon tetrafluoride
T. Sommerfeld, M. K. Scheller and L. S. Cederbaum
Chem. Phys. Lett. 209 (1993), 216
The structure of small doubly negative carbon clusters
P. Schmelcher and L. S. Cederbaum
Chem. Phys. Lett. 208 (1993), 548
Two−body effects of the hydrogen atom in crossed electric and magnetic fields
P. Schmelcher and L. S. Cederbaum
Phys. Rev. A 47 (1993), 2634
Intermittent chaos in Hamiltonian systems: The three−dimensional hydrogen atom in magnetic fields
P. Schmelcher
Phys. Rev. B 48 (1993), 14462
Delocalization of Excitons in a Magnetic Field.
J. Schirmer, A. B. Trofimov, K. J. Randall, J. Feldhaus, A. M. Bradshaw, Y. Ma, C. T. Chen and F. Sette
Phys. Rev. A 47 (1993), 1136−1147
K−shell excitation of the water, ammonia, and methane molecules using high−resolution photoabsorption spectroscopy.
M. Scheller and L. S. Cederbaum
J. Chem. Phys. 99 (1993), 441
Stability of MX₃²⁻ ions in the gas phase and when do ionic molecules have large ionization potentials.
M. K. Scheller and L. S. Cederbaum
Chem. Phys. Lett. 216 (1993), 141
A construction principle for stable multiply charged molecular anions in the gas phase
U. V. Riss and H.−D. Meyer
J. Phys. B 26 (1993), 4503−4536
Calculation of resonance energies and widths using the complex absorbing potential method.
T. Pacher, L. S. Cederbaum and H. Köppel
Adv. Chem. Phys. 84 (1993), 293
Adiabatic and quasidiabatic states in a gauge theoretical framework
H. Müller, H. Köppel and L. S. Cederbaum
New J. Chem. 17 (1993), 7
Topology and dynamics of vibronically coupled potential energy surfaces: General aspects and application to the ozone cation
D. Minelli, F. Tarantelli, A. Sgamellotti and L. S. Cederbaum
J. Chem. Phys. 99 (1993), 6688
Theoretical simulation of molecular Auger spectra: The carbon and oxygen KLL Auger spectra of formaldehyde
H.−D. Meyer, U. Manthe and L. S. Cederbaum
Numerical grid methods and their applications to Schrödingers equation 412 (1993), 141
The multi−configuration Hartree approach
R. Meiswinkel and H. Köppel
Chem. Phys. Lett. 201 (1993), 449−457
Combined Jahn−Teller and Pseudo−Jahn−Teller effects in the P₄⁺ cation.
D. M. Leitner and L. S. Cederbaum
J. Mol. Struct. 292 (1993), 197
Invariant random matrix ensembles as models for ergodic and nonergodic Hamiltonian systems
M. Lavrentiev, H. Köppel and M. C. Boehm
Chem. Phys. 169 (1993), 85−102
Theoretical study of the multimode Peierls distortion in the polydecker sandwich compound [Ni(C₃B₂H₅)]_∞.
M. Yu. Lavrentiev, H. Köppel and L. S. Cederbaum
Z. Phys. B 91 (1993), 481
Peierls instabilities in one−dimensional systems with Jahn−Teller−active monomers
M. Lavrentiev, H. Köppel and M. C. Boehm
Synth. Metals 55-57 (1993), 4644−4649
Electronic structure and multimode Peierls distortions in the one−dimensional polydecker Ni(H₅C₃B₂)_∞.
H. Köppel
Chem. Phys. Lett. 205 (1993), 361−370
New ultrafast nonradiative decay mechanism in the benzene radical cation.
A. V. Kondratenko and L. S. Cederbaum
J. Phys. C: Condensed Matter 5 (1993), 8869
Resonant−electron−transfer model for the electronic structure of high−T_c superconductors
K. B. Ghose, S. Pal and H.−D. Meyer
J. Chem. Phys. 99 (1993), 945−949
Correlated static−exchange interaction calculation for e⁻ + N₂ scattering using the coupled cluster technique
S. −L. Drechsler, J. Malek, H. Eschrig, H. Köppel and L. S. Cederbaum
Synthetic Metals 57 (1993), 4272
Nonlinear defect states in AB−chains with internal degrees of freedom
L. S. Cederbaum and F. Tarantelli
J. Chem. Phys. 98 (1993), 9691
Nuclear dynamics of decaying states: a time−dependent formulation
L. S. Cederbaum and F. Tarantelli
J. Chem. Phys. 99 (1993), 5871
Nuclear dynamics of several decaying overlapping electronic states: A time−dependent formulation
N. G. Antoniou, F. K. Diakonos, C. G. Papadopoulos and P. Schmelcher
Phys. Rev. E 48 (1993), 3399
Hadronic Intermittency and Chaotic Motion in Rapidity Space.
K. Zähringer, H.−D. Meyer and L. S. Cederbaum
Phys. Rev. A 46 (1992), 5643
Angular−resolved Auger rates of LiF and HF
K. Zähringer, H.−D. Meyer and L. S. Cederbaum
Phys. Rev. A 45 (1992), 318
Molecular scattering wavefunctions for Auger decay rates: The Auger spectrum of hydrogen fluoride
A. Tarantelli and L. S. Cederbaum
Phys. Rev. A 46 (1992), 81
Approximation scheme for the three−particle propagator
F. Tarantelli, A. Sgamellotti and L. S. Cederbaum
in: Applied Many−Body Methods in Spectroscopy and Electronic Structure, ed. D. Mukherjee, Plenum Press, New York (1992)
Recent developments in the calculation of molecular Auger spectra
A. Tarantelli and L. S. Cederbaum
Phys. Rev. A 45 (1992), 2790
Configuration−interaction formulation of the Dyson equation
P. Schmelcher and L. S. Cederbaum
Z. Phys. D 24 (1992), 311
Regularity and chaos in the center of mass motion of the hydrogen atom in a magnetic field
P. Schmelcher and L. S. Cederbaum
Phys. Lett. A 164 (1992), 305
On chaos in unbounded phase space
P. Schmelcher
J. Phys. B 25 (1992), 2697
Regularity and Irregularity in the Center of Mass Motion of the Positronium Atom in a Magnetic Field.
A. Schmitt and J. Schirmer
Chem. Phys. 164 (1992), 1
Molecular K−shell excitation spectra in the relaxed−core Hartree−Fock approximation.
M. K. Scheller and L. S. Cederbaum
J. Phys. B: At. Mol. Opt. Phys. 25 (1992), 2257
Existence of doubly−negative charged ions and relation to solids
H. Müller, H. Köppel, L. S. Cederbaum, T. Schmelz, G. Chambaud and P. Rosmus
Chem. Phys. Lett. 197 (1992), 599
Vibronic coupling effects in the ozone cation
H.−D. Meyer
J. Phys. B 25 (1992), 2657−2668
The CI optical potential and its equivalence with the Schwinger multichannel formalism
H.−D. Meyer, S. Pal and U. V. Riss
Phys. Rev. A 46 (1992), 186−193
Inclusion of electron correlation for the target wavefunction in low−energy e⁻ + N₂ scattering.
U. Manthe, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 97 (1992), 9062
Multiconfigurational time−dependent Hartree study of complex dynamics: Photodissociation of NO₂
U. Manthe, H.−D. Meyer and L. S. Cederbaum
J. Chem. Phys. 97 (1992), 3199
Wave−Packet Dynamics within the Multiconfiguration Hartree Framework: General Aspects and Application to NOCl
L. S. Cederbaum and H. Köppel
J. Phys. A 25 (1992), L311
The distorted Jahn−Teller effect.
L. S. Cederbaum
Few−Body Systems, Suppl. 6 (1992), 595
Green's functions for molecules
H. −G. Weikert, L. S. Cederbaum, F. Tarantelli and A. I. Boldyrev
Z. Phys. D 18 (1991), 299
On the existence of free doubly negative molecular ions
F. Taratelli, A. Sgamellotti and L. S. Cederbaum
J. Chem. Phys. 94 (1991), 523
Many dicationic states and two−hole population analysis as a bridge to Auger spectra: Strong localization phenomena in BF₃
P. Schmelcher and L. S. Cederbaum
Int. J. Quant. Chem. S 25 (1991), 371
On molecules and ions in strong magnetic fields
P. Schmelcher and L. S. Cederbaum
Phys. Rev. A 43 (1991), 287
Interaction of the Landau orbitals of atomic ions in a magnetic field with electronic motion
T. Schmelz, G. Chambaud, P. Rosmos, H. Köppel, L. S. Cederbaum and H.−J. Werner
Chem. Phys. Lett. 183 (1991), 209
Electronic states of the O₃⁺ radical cation
J. Schirmer, M. Braunstein and V. McKoy
Phys. Rev. A. 44 (1991), 5762
Satellite Intensities in the K−shell photoionization of CO.
J. Schirmer
Phys. Rev. A 43 (1991), 4647−4659
Closed−form intermediate representations of many−body propagators and resolvent matrices.
T. Pacher, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 95 (1991), 6668
Quasidiabatic states from ab initio calculations by block diagonalization of the electronic Hamiltonian: Use of frozen orbitals
E. M.−L. Ohrendorf, L. S. Cederbaum and F. Tarantelli
Phys. Rev. A 44 (1991), 205
Double vacancies in the cores of silane and tetrafluorosilane
E. M.−L. Ohrendorf, F. Tarantelli and L. S. Cederbaum
Chem. Phys. Lett. 183 (1991), 1
Orbital coupling in double−vacancy and two−electron systems
H.−D. Meyer, Horacek J. and L. S. Cederbaum
Phys. Rev. A 43 (1991), 3587−3596
Schwinger and anomaly−free Kohn variational principles and a generalized Lanczos algorithm for non−symmetric operators.
R. Meiswinkel and H. Köppel
Z. Phys. D 19 (1991), 63−66
A pseudo−Jahn−Teller treatment of the B system of Na₃.
U. Manthe and H. Köppel
Chem. Phys. Lett. 178 (1991), 36−42
Three−dimensional wave packet dynamics on vibronically coupled dissociative potential energy surfaces.
U. Manthe, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 95 (1991), 1708
Dissociation and predissociation on coupled electronic potential energy surfaces: A three−dimensional wave packet dynamical study
C. LeForestier, R. Bisseling, C. Cerjan, M. D. Feit, A. Guldenberg, A. Hammerich, G. Jolicard, W. Karrlein, H.−D. Meyer, N. Lipkin, O. Roncero and R. Kosloff
J. Comp. Phys. 94 (1991), 59−80
A comparison of different propagation schemes for the time−dependent Schrödinger equation
S. V. K. Kumar, G. Ziegler, H. J. Korsch, K. Bergmann and H.−D. Meyer
Phys. Rev. A 44 (1991), 268−273
Inelastic transitions in vibrationally excited Na induced by intermediate energy electron impact.
J. Kucar and H.−D. Meyer
Z. Phys.D 18 (1991), 325−237
The time−dependent rotated Hartree approach: A re−formulation for the harmonic Lie algebra
A. V. Kondratenko and L. S. Cederbaum
Phys. Rev. B 43 (1991), 10595
Small ab initio Cu(II) oxide cluster model with localized states and strong screening effects accompanying ionization
G. Hähner, M. Kinzler, Ch. Wöll, M. Grunze, M. K. Scheller and L. S. Cederbaum
Phys. Rev. Lett. 67 (1991), 851
Near Edge X−ray absorption fine−structure determination of alkyl−chain orientation: Breakdown of the 'Building−Block' scheme
F. X. Gadea, H. Köppel, J. Schirmer, L. S. Cederbaum, K. J. Randall, A. M. Bradshaw, Y. Ma, F. Sette and C. T. Chen
Phys. Rev. Lett. 66 (1991), 883
Vibronic coupling and core−hole localization in K−shell excitations of ethylene
F. Fischer, H. Köppel and L. S. Cederbaum
Synthetic Metals 41 (1991), 3597
Multimode Peierls distortions
L. S. Cederbaum, P. Campos, F. Tarantelli and A. Sgamellotti
J. Chem. Phys. 95 (1991), 6634
Band shape and vibrational structure in Auger spectra: Theory and application to carbon monoxide
L. S. Cederbaum and H.−D. Meyer
Chem. Phys. Lett. 181 (1991), 163
On natural orbitals for properties
G. Ziegler, S. V. K. Kumar, M. Rädle, K. Jung, H. Ehrhardt, K. Bergmann and H.−D. Meyer
Z. Phys.D 16 (1990), 207−217
Rotational excitation by electron impact: A state selective study using laser−induced fluorescence
P. Tomasello, W. Wardermann, W. von Niessen and L. S. Cederbaum
J. Am. Chem. Soc. 112 (1990), 94
Valence ionization spectra of disubstituted s−Tetrazines: Strong correlation effects induced by substitution
A. Tarantelli and L. S. Cederbaum
J. Math. Phys. 31 (1990), 828
Block−diagonalization in second quantization
R. Schneider, W. Domcke and H. Köppel
J. Chem. Phys. 92 (1990), 1045−1061
Aspects of dissipative electronic and vibrational dynamics of strongly vibronically coupled systems.
P. Schmelcher and L. S. Cederbaum
Phys. Rev. A 41 (1990), 4936
Crossings of potential−energy surfaces in a magnetic field
J. Schirmer, M. Braunstein and V. McKoy
Phys. Rev. A 41 (1990), 283−300
Molecular K−shell photoionization cross sections in the relaxed−core Hartee−Fock approximation.
M. K. Scheller, L. S. Cederbaum and F. Tarantelli
J. Am. Chem. Soc. 112 (1990), 9484
On the bonding between C₂ and N₂: a localization induced σ bond
M. K. Scheller, H.−G. Weikert, L. S. Cederbaum and F. Tarantelli
J. Electr. Spectrosc. 51 (1990), 75
Correlation phenomena in the ionization of CN dimers
E. M.−L. Ohrendorf, F. Tarantelli and L. S. Cederbaum
J. Chem. Phys. 92 (1990), 2984
Dicationic states of hydrocarbons and a statistical approach to their Auger spectra
E. Ohrendorf, H. Köppel, L. S. Cederbaum, F. Tarantelli and A. Sgamellotti
J. Electr. Spectrosc. 51 (1990), 211
On the Auger spectrum of ethylene
W. von Niessen, P. Tomasello, J. Schirmer, L. S. Cederbaum, R. Cambi, F. Tarantelli and A. Sagmellotti
J. Chem. Phys. 92 (1990), 4331
Valence ionization of HCl. An investigation of many−body effects
M. Müller and L. S. Cederbaum
Phys. Rev. A 42 (1990), 170
Many−body theory of composite electronic−positronic systems
H. −D. Meyer, U. Manthe and L. S. Cederbaum
Chem. Phys. Lett. 165 (1990), 73
The multi−configurational time−dependent Hartree−approach
R. Meiswinkel and H. Köppel
Chem. Phys. 144 (1990), 117−128
A Pseudo−Jahn−Teller Treatment of the Pseudorotational Spectrum of Na₃.
U. Manthe and H. Köppel
J. Chem. Phys. 93 (1990), 345−356
New method for calculating wavepacket dynamics: strongly coupled surfaces and the adiabatic basis.
U. Manthe and H. Köppel
J. Chem. Phys. 93 (1990), 1658−1669
Dynamics on potential energy surfaces with a conical intersection: adiabatic, intermediate and diabatic behaviour.
H. Kutz and H.−D. Meyer
J. Phys. B 23 (1990), 829−839
Electron − HF scattering in the static−exchange approximation
H. J. Korsch, H.−D. Meyer and C. P. Shukla
Z. Phys.D 15 (1990), 227−237
Rotational excitation in electron−molecule scattering at intermediate collision energy: A two−centre scattering model
L. S. Cederbaum, F. Tarantelli and P. Winkler
J. Phys. B 23 (1990), L747
Non−analyticity of self−consistent field approaches: failure of predicting symmetry
L. S. Cederbaum
Int. J. Quant. Chem. S 38 (1990), 393
On Green's function and their applications
Th. Zimmermann, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 91 (1989), 3934
Statistical fluctuations of decay rates
F. Tarantelli, L. S. Cederbaum and P. Campos
J. Chem. Phys. 91 (1989), 7039
Symmetry breaking and symmetry restoring in ions of loosely bound systems
A. Tarantelli and L. S. Cederbaum
in: Many−Body Methods in Quantum Chemistry, ed. U. Kaldor, Springer, Heidelberg (1989)
On the connection between effective Hamiltonians and propagators
A. Tarantelli and L. S. Cederbaum
Phys. Rev. A 39 (1989), 1656
Particle−particle propagator in the algebraic diagrammatic construction scheme at third order
A. Tarantelli and L. S. Cederbaum
Phys. Rev. A 39 (1989), 1639
Connection between Green's functions and effective Hamiltonians: Particle−particle propagator
P. Schmelcher and L. S. Cederbaum
Phys. Lett. A 140 (1989), 498
New approximate constant of motion for molecular ions in a magnetic field
P. Schmelcher and L. S. Cederbaum
Phys. Rev. A 40 (1989), 3515
Approximate constant of motion for molecular ions in a magnetic field
J. Schirmer and G. Angonoa
J. Chem. Phys. 91 (1989), 1754−1761
On Green's function calculations of the static self−energy part, the ground state energy and expectation values.
M. Rosi, A. Sgamellotti, F. Tarantelli, C. Floriani and L. S. Cederbaum
J. Chem. Soc. Dalton Trans. 1 (1989), 33
A theoretical study on the co−ordination of dinitrogen and related molecules to nickel
T. Pacher, C. A. Mead, L. S. Cederbaum and H. Köppel
J. Chem. Phys. 91 (1989), 7057
Gauge theory and quasidiabatic states in molecular physics
E. Ohrendorf, H. Köppel, L. S. Cederbaum, F. Tarantelli and A. Sgamellotti
J. Chem. Phys 91 (1989), 1734
Doubly ionized states of ethylene: Auger spectrum, potential energy surfaces and nuclear dynamics
W. von Niessen, L. S. Cederbaum and F. Tarantelli
J. Chem. Phys. 91 (1989), 3582
Valence ionization and the electron affinities of the open and cyclic forms of Se₃ and Te₃
H.−D. Meyer and S. Pal
J. Chem. Phys. 91 (1989), 6195−6204
A band Lanczos method for computing matrix elements of a resolvent.
H.−D. Meyer
Phys. Rev. A 40 (1989), 5605−5613
Optical potentials for electron−molecule scattering: A comparative study on the N₂ ²Π_g−resonance.
R. Meiswinkel and H. Köppel
Chem. Phys. 129 (1989), 463−476
Impact of totally symmetric vibrations on the E x e Jahn−Teller effect.
J. Kucar and H.−D. Meyer
J. Chem. Phys. 90 (1989), 5566
Exact wave packet propagation using time−dependent basis sets
F. Fischer, H. Köppel and L. S. Cederbaum
Z. Phys. B 74 (1989), 513
Influence of internal degrees of freedom on the structure of one−dimensional systems
L. S. Cederbaum, F. Tarantelli, H. G. Weikert, M. K. Scheller and H. Köppel
Angew. Chem. Int. Ed. Engl. 28 (1989), 761
Diisocyan oder Cyanisocyan.
L. S. Cederbaum, J. Schirmer and H.−D. Meyer
J. Phys. A: Math. Gen. 22 (1989), 2427
Block diagonalisation of Hermitian matrices
Th. Zimmermann, H. Köppel, L. S. Cederbaum, G. Persch and W. Demtröder
Phys. Rev. Lett. 61 (1988), 3
Confirmation of random−matrix fluctuations in molecular spectra
Th. Zimmermann, L. S. Cederbaum and H. Köppel
Ber. Bunsenges. Phys. Chem. 92 (1988), 217
Statistical properties of energy levels in non−Born−Oppenheimer systems
F. Tarantelli and L. S. Cederbaum
J. Chem. Phys. 89 (1988), 4170
On the choice of orbital bases for configuration interaction
P. Schmelcher, L. S. Cederbaum and H.−D. Meyer
J. Phys. B 21 (1988), L445
On the validity of the Born−Oppenheimer approximation in magnetic fields
P. Schmelcher and L. S. Cederbaum
Phys. Rev. A 37 (1988), 672
Molecules in strong magnetic fields: Properties of atomic orbitals
P. Schmelcher, L. S. Cederbaum and H.−D. Meyer
Phys. Rev. A 38 (1988), 6066
Electronic and nuclear motion and their couplings in the presence of a magnetic field
J. Schirmer, A. Barth and F. Tarantelli
Chem. Phys. 122 (1988), 9
Theoretical study of K−shell excitations in formaldehyde.
R. Sawatzki and L. S. Cederbaum
Phys. Rev. A 38 (1988), 6059
Scaled Hartree−Fock orbitals for perturbation treatment of ground and excited electronic states
G. Persch, E. Medizadeh, W. Demtröder, Th. Zimmermann, H. Köppel and L. S. Cederbaum
Ber. Bunsenges. Phys. Chem. 92 (1988), 312
Vibronic level density of excited NO₂−states and its statistical analysis
T. Pacher, L. S. Cederbaum and H. Köppel
J. Chem. Phys. 89 (1988), 7367
Approximately diabatic states from blockdiagonalization of the electronic Hamiltonian
E. Ohrendorf, L. S. Cederbaum and H. Köppel
Chem. Phys. Lett. 151 (1988), 273
On multidimensional avoided crossings of potential energy surfaces
H.−D. Meyer
J. Phys. B 21 (1988), 3777−3792
The separation of the optical potential for electron−molecule scattering into a local and non−local part.
H. −D. Meyer, J. Kucar and L. S. Cederbaum
J. Math. Phys. 29 (1988), 1417
Time−dependent rotated Hartree: formal development
H. Köppel, L. S. Cederbaum and W. Domcke
J. Chem. Phys. 89 (1988), 2023−2040
Interplay of Jahn−Teller and pseudo Jahn−Teller vibronic dynamics in the benzene cation.
F. Fischer, H. Köppel and L. S. Cederbaum
Phys. Rev. B 37 (1988), 9477
Non−Peierls structural phase transitions in one−dimensional Peierls systems
L. S. Cederbaum, Th. Zimmermann, K. Köppel and H.−D. Meyer
in: Fractals, Quasicrystals, Chaos, Knots and Algebraic Quantum Mechanics, ed. A. Amann, L. S. Cederbaum and W. Gans, Kluwer Academic Publ., London (1988)
Statistical properties of energy levels and connection to classical mechanics
Th. Zimmermann, L. S. Cederbaum, H.−D. Meyer and H. Köppel
J. Phys. Chem. 91 (1987), 4446
Statistical properties of energy levels
Th. Zimmermann and L. S. Cederbaum
Phys. Rev. Lett. 59 (1987), 1496
Additional properties of random matrices and their relation to Hamiltonian Systems
Th. Zimmermann, H. Köppel, H.−D. Meyer and L. S. Cederbaum
Physica Scripta 35 (1987), 125
Energy level statistics of coupled oscillators
H. −G. Weikert and L. S. Cederbaum
Few−Body Systems 2 (1987), 33
Particle−number−dependent theory of few− and many−body systems
F. Tarantelli, A. Sgamellotti, L. S. Cederbaum and J. Schirmer
J. Chem. Phys. 86 (1987), 2201
Theoretical investigation of many dicationic states and the Auger spectrum of benzene
J. Schirmer, G. Angonoa, S. Svensson, D. Nordfors and U. Gelius
J. Phys. B. 20 (1987), 6031
High energy photoelectron C1s and O1s shake−up spectra of CO.
J. Schirmer, G. Angonoa and L. S. Cederbaum
Z. Phys. D 5 (1987), 253
On the core−hole photoelectron satellites in N₂ and CO
R. Sawatzki, L. S. Cederbaum and F. Tarantelli
J. Phys. B 20 (1987), 5259
Non−Hartree−Fock mean fields for molecules: critical tests
J. Kucar, H.−D. Meyer and L. S. Cederbaum
Chem. Phys. Lett. 140 (1987), 525
Time−dependent rotated Hartree approach
H. Korsch, H. Kutz and H.−D. Meyer
J. Phys. B 20 (1987), L433−L439
Rotational rainbows in electron−molecule scattering
F. Fischer, H. Köppel and L. S. Cederbaum
Il Nuovo Cimento Lett. 9 (1987), 571
Influence of internal degrees of freedom on the structure of one−dimensional systems
W. Domcke, H. Köppel and L. S. Cederbaum
in: Stochasticity and Intermolecular Redistribution of Energy, ed. R. Lefebvre and S. Mukamel, Reidel Publ. Company, (1987)
Conical intersections and ultrafast radiationless decay
W. Domcke, C. Mündel and L. S. Cederbaum
Comments At. Mol. Phys. 20 (1987), 293
Collision dynamics with non−local complex potentials
W. Domcke and H. Köppel
Chem. Phys. Lett. 140 (1987), 133−141
Model calculation on the pump−probe measurement of ultrafast electronic population decay in polyatomic molecules.
L. S. Cederbaum
Phys. Rev. A 35 (1987), 622
Many−body theory of multiple core holes
L. S. Cederbaum, F. Tarantelli, A. Sgamellotti and J. Schirmer
J. Chem. Phys. 86 (1987), 2168
Double vacancies in the core of benzene
G. Angonoa, O. Walter and J. Schirmer
J. Chem. Phys. 87 (1987), 6789
Theoretical K−shell ionization spectra of N₂ and CO by a fourth−order Green's function method.
Th. Zimmermann, H.−D. Meyer, H. Köppel and L. S. Cederbaum
Phys. Rev. A 33 (1986), 4334
Manifestation of classical chaos in the statistics of quantum energy levels
P. Tomasello, W. von Niessen, J. Schirmer and L. S. Cederbaum
J. Electr. Spectrosc. 40 (1986), 193
A Green's function calculation of the lowest ionization potential of some radicals
R. Sawatzki and L. S. Cederbaum
Chem. Phys. Lett. 126 (1986), 430
On the choice of unperturbed Hamiltonians and the convergence of perturbation theory
W. von Niessen, P. Tomasello, J. Schirmer and L. S. Cederbaum
Aust. J. Phys. 39 (1986), 687
Recent progress in a Green's function method for the calculation of ionization spectra
W. von Niessen, L. S. Cederbaum and J. Schirmer
J. Electr. Spectrosc. 41 (1986), 235
Theoretical investigation on the ionic main and satellite states of some quinone and benzene like molecules: a search for low lying satellite states
W. von Niessen, J. Schirmer and L. S. Cederbaum
J. Chem. Soc. Faraday II, 82 (1986), 1489
On the ionic states of S₂N₂ and the assignment of the photoelectron spectrum
H.−D. Meyer
J. Chem. Phys. 84 (1986), 3147−3161
Theory of the Liapunov exponents of Hamiltonian system and a numerical study on the transition from regular to irregular classical motion.
H.−D. Meyer
Phys. Rev. A 34 (1986), 1797−1809
Electron−molecule scattering treated with the use of separable approximations for the nonlocal part of the interaction: Static exchange calculation for e⁻+H₂ and e⁻+N₂.
H. Estrada, L. S. Cederbaum and W. Domcke
J. Chem. Phys. 84 (1986), 152
Vibronic coupling of short−lived electronic states
W. Domcke, M. Berman, C. Mündel and H.−D. Meyer
Phys. Rev. A 33 (1986), 222
Direct calculation of complex resonance poles using separable expansions of the potential: Application to the ²Σ⁺_u shape resonance in electron−H₂ scattering
L. S. Cederbaum, F. Tarantelli, A. Sgamellotti and J. Schirmer
J. Chem. Phys. 85 (1986), 6513
On double vacancies in the core
L. S. Cederbaum, W. Domcke, J. Schirmer and W. von Niessen
Adv. Chem. Phys. 65 (1986), 115
Correlation effects in the ionization of molecules: Breakdown of the molecular orbital picture
Th. Zimmermann, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 83 (1985), 4697
On the bilinear vibronic coupling mechanism
O. Walter, L. S. Cederbaum, B. Solouki, P. Rosmus and H. Bock
J. Phys. Chem. 89 (1985), 1384
Ionic states of nitrosyl cyanide
F. Tarantelli, A. Tarantelli, A. Sgamellotti, J. Schirmer and L. S. Cederbaum
Chem. Phys. Lett. 117 (1985), 577
On the doubly ionized states of ammonia
F. Tarantelli, A. Tarantelli, A. Sgamellotti, J. Schirmer and L. S. Cederbaum
J. Chem. Phys. 83 (1985), 4683
A Green's function and configuration interaction investigation on the doubly ionized states of H₂O
F. Tarantelli, J. Schirmer, A. Sgamellotti and L. S. Cederbaum
Chem. Phys. Lett. 122 (1985), 169
On the Auger spectrum of silane
E. Haller, H. Köppel and L. S. Cederbaum
J. Mol. Spectrosc. 111 (1985), 377
The visible absorption spectrum of NO₂: a three−mode nuclear dynamics investigation
R. Gleiter, H. Köppel, P. Hofmann, H. R. Schmidt and J. Ellermann
Inorg. Chem. 24 (1985), 4020
Electronic structure of the P3, As3 and Sb3 units in a nortricyclane skeleton
L. S. Cederbaum, E. Haller and P. Pfeifer
Phys. Rev. A 31 (1985), 1869
Fractal dimension function for energy levels
A. Barth and J. Schirmer
J. Phys. B. 18 (1985), 867
Theoretical core−level excitation spectra of N₂ and CO by a new polarisation propagator method.
O. Walter, L. S. Cederbaum and J. Schirmer
J. Math. Phys. 25 (1984), 729
The eigenvalue problem for arrow matrices
J. Schirmer and A. Barth
Z. Phys. A. 317 (1984), 267
Higher−order approximations for the particle−particle propagator.
W. von Niessen, J. Schirmer and L. S. Cederbaum
Computer Physics Reports 1 (1984), 57
Computational methods for the one−particle Green's function
H.−D. Meyer, E. Haller, H. Köppel and L. S. Cederbaum
J. Phys. A 17 (1984), L831
On the connection between irregular trajectories and the distribution of quantum level spacings
H.−D. Meyer and J. P. Toennies
Surface Science 148 (1984), 58−71
A classical path approximation for diffractive scattering
H.−D. Meyer and H. Köppel
J. Chem. Phys. 81 (1984), 2605−2619
Time evolution of fluorescence and strong nonadiabatic effects.
H.−D. Meyer and R. D. Levine
Chem. Phys. 85 (1984), 189−200
Multiphonon energy transfer in atom−surface scattering.
H. J. Korsch, R. Möhlenkamp and H.−D. Meyer
J. Phys. B 17 (1984), 2955−2969
On the canonical product expansion of the S−matrix
H. Köppel, W. Domcke and L. S. Cederbaum
Adv. Chem. Phys. 57 (1984), 59−246
Multimode molecular dynamics beyond the Born−Oppenheimer approximation.
H. Köppel, L. S. Cederbaum and W. Domcke
Chem. Phys. Lett. 110 (1984), 469
Strong non−adiabatic effects in C₂D₄⁺
H. Köppel and H.−D. Meyer
Chem. Phys. Lett. 107 (1984), 149−154
Novel aspects of ultrafast non−radiative processes.
E. Haller, H. Köppel and L. S. Cederbaum
Phys. Rev. Lett. 52 (1984), 1665
Uncovering the transition from regularity to irregularity in a quantum system
W. Domcke, M. Berman, H. Estrada, C. Mündel and L. S. Cederbaum
J. Phys. Chem. 88 (1984), 4862
Aspects of nuclear dynamics in short−lived negative ion states
R. Cambi, W. von Niessen and J. Schirmer
Chem. Phys. 86 (1984), 389
A theoretical ivestigation of the complete valence ionization spectra of cynamide, isocyanamide, diazirine and diazomethane
J. Schirmer and O. Walter
Chem. Phys. 78 (1983), 201
Complete valence−shell ionization spectra of N₂ and CO: Application of the extended Two−particle−hole Tamm−Dancoff approximation (2ph−TDA).
J. Schirmer, L. S. Cederbaum and O. Walter
Phys. Rev. A 28 (1983), 1237
New Approach to the one−particle Green's function for finite Fermi systems
W. von Niessen, J. Schirmer and L. S. Cederbaum
in: Methods in Computational Molecular Physics, ed. G. H. F. Diercksen and S. Wilson, Reidel, Dordrecht (1983)
On a Green's function method for the calculation of ionization spectra in the outer and inner valence region
H.−D. Meyer
J. Phys. B 16 (1983), 2785−2800
The analytically continued S−matrix for potentials defined as a sum of exponentials: II. The multichannel problem
H.−D. Meyer
J. Phys. B 16 (1983), 2265−2287
The analytically continued S−matrix for potentials defined as a sum of exponentials: I. The single−channel problem
H.−D. Meyer
Chem. Phys. 82 (1983), 199−205
A classical model of vibronic coupling
H. Köppel
Chem. Phys. 77 (1983), 359−375
Ultrafast non−radiative decay via conical intersections of molecular potential energy surfaces: C₂H₄⁺.
H. Köppel, L. S. Cederbaum, W. Domcke and S. S. Shaik
Angew. Chem. Int. Ed. Engl. 22 (1983), 210−224
Symmetriebrechung und nicht−Born−Oppenheimer−Effekt in Radikalkationen.
E. Haller, H. Köppel and L. S. Cederbaum
Chem. Phys. Lett. 101 (1983), 215
On the statistical behaviour of molecular vibronic energy levels
E. Haller, H. Köppel, L. S. Cederbaum, W. von Niessen and G. Bieri
J. Chem. Phys. 78 (1983), 1359
Multimode Jahn−Teller and pseudo−Jahn−Teller effects in BF₃⁺
H. Estrada, M. Berman, L. S. Cederbaum and W. Domcke
Chem. Phys. Lett. 97 (1983), 352
Theoretical study of electron transmission through N₂
W. Domcke and L. S. Cederbaum
in: Electron−Atom and Electron−Molecule Collisions, ed. J. Hinze, Plenum, (1983)
Dynamical theory of resonant electron−molecule scattering near threshold
L. S. Cederbaum
J. Chem. Phys. 78 (1983), 5714
The multistate vibronic coupling problem
M. Berman, L. S. Cederbaum and W. Domcke
J. Phys. B 16 (1983), 875
Analysis of the ambiguities in the definition of the local complex potential in resonant electron−molecule scattering
M. Berman, O. Walter and L. S. Cederbaum
Phys. Rev. Lett. 50 (1983), 1979
Electron−molecule scattering in the optical−potential approach: surpassing second order
M. Berman, H. Estrada, L. S. Cederbaum and W. Domcke
Phys. Rev. A 28 (1983), 1363
Nuclear dynamics in resonant electron−molecule scattering beyond the local approximation: The 2.3 eV shape resonance in N₂
J. Schirmer
Phys. Rev. A 26 (1982), 2395−2416
Beyond the random−phase approximation: A new approximation scheme for the polarization propagator.
W. von Niessen, L. S. Cederbaum, J. Schirmer, G. H. F. Diercksen and W. P. Kraemer
J. Electr. Spectry. 28 (1982), 45
Ionization energies of some molecules found in interstellar clouds calculated by a Green's function method
W. von Niessen, G. Bieri, J. Schirmer and L. S. Cederbaum
Chem. Phys. 65 (1982), 157
Hole−mixing effects in the ionization of some unsaturated oxo−compounds
H.−D. Meyer and O. Walter
J. Phys. B 15 (1982), 3647−3668
On the calculation of S−matrix poles using the Siegert Method.
H. Köppel, L. S. Cederbaum and W. Domcke
J. Chem. Phys. 77 (1982), 2014−2022
Strong nonadiabatic effects and conical intersections in molecular spectroscopy and unimolecular decay: C₂H₄⁺.
H. Köppel, L. S. Cederbaum and W. Domcke
Chem. Phys. 69 (1982), 175
Strong non−Condon effects induced by electron correlation: N₂O⁺
E. Haller, H. Köppel, L. S. Cederbaum, G. Bieri and W. von Niessen
Chem. Phys. Lett. 85 (1982), 12
Excitation of degenerate vibrations in non−degenerate electronic bands
W. Domcke and L. S. Cederbaum
in: Physics of Electronic and Atomic Collisions, ed. S. Datz, North Holland, (1982)
Theoretical methods for low−energy electron−molecule scattering
L. S. Cederbaum and H. Köppel
Chem. Phys. Lett 87 (1982), 14
What happens when several closely lying electronic states interact through nuclear motion?
O. Walter, J. Schirmer and L. S. Cederbaum
in: Inner−shell and X−ray Physics of Atoms and Solids, ed. D. J. Fabian, H. Kleinpoppen and L. M. Watson, Plenum, (1981)
The particle−hole Tamm−Dancoff Green's function applied to the calculation of atomic ionization energies
O. Walter and J. Schirmer
J. Phys. B. 14 (1981), 3805
The two−particle−hole Tamm−Dancoff approximation (2ph−TDA) for atoms.
R. Unwin, I. Khan, N. v. Richardson, A. M. Bradshaw, L. S. Cederbaum and W. Domcke
Chem. Phys. Lett. 77 (1981), 242
The effect of a resonance on vibrational structure in the photoelectron spectrum of acetylene
J. Schirmer, L. S. Cederbaum and W. von Niessen
Chem. Phys. 56 (1981), 285
Two−hole−one−particle configuration interaction approach for the ionization of open−shell molecules: application to NO₂
W. von Niessen and L. S. Cederbaum
Mol. Phys. 43 (1981), 897
Many−body calculations on the ionization spectra of transition metal compounds: ZnCl₂, CdCl₂ and NiCl₂
W. von Niessen, L. S. Cederbaum, W. Domcke and G. H. F. Diercksen
Chem. Phys. 56 (1981), 43
Green's function calculations on the complete valence ionization spectra of HF, HCl, HBr and HI
W. von Niessen, W. P. Kraemer and J. Schirmer
J. Chem Soc.,Faraday Trans. 2 77 (1981), 1461
Green's function calculations on the valence ionization spectra of cyclopropene, diazirine, dioxiran and thiiran
H.−D. Meyer
Chem. Phys. 61 (1981), 365−383
On the forced harmonic oscillator with time−dependent frequency.
H.−D. Meyer
Surface Science 104 (1981), 117−160
A semiclassical approach to inelastic scattering from solid surfaces and to the Debye−Waller factor.
P. W. Langhoff, S. R. Langhoff, T. N. Rescigno, J. Schirmer, L. S. Cederbaum, W. Domcke and W. von Niessen
Chem. Phys. 58 (1981), 71
Theoretical studies of inner−valence−shell photoionization cross sections in N₂ and CO
H. Köppel, W. Domcke and L. S. Cederbaum
J. Chem. Phys. 74 (1981), 2945−2968
Theory of vibronic coupling in linear molecules.
W. Domcke, H. Köppel and L. S. Cederbaum
Mol. Phys. 43 (1981), 851
Spectroscopic effects of conical intersections of molecular potential energy surfaces
W. Domcke and L. S. Cederbaum
J. Phys. B 14 (1981), 149
On the interpretation of low−energy electron−HCl scattering phenomena
J. P. D. Cook, M. G. White, C. E. Brion, W. Domcke, J. Schirmer, L. S. Cederbaum and W. von Niessen
J. Electr. Spectry. 22 (1981), 261
On the valence shell binding energy spectrum of carbonyl sulphide
L. S. Cederbaum and W. Domcke
J. Phys. B 14 (1981), 4665
Local against non−local complex potential in resonant electron−molecule scattering
L. S. Cederbaum, H. Köppel and W. Domcke
Int. J. Quant. Chem. S 15 (1981), 251
Multimode vibronic coupling effects in molecules
A. Barth and L. S. Cederbaum
Phys. Rev. A 23 (1981), 1038
Many−body theory of core−valence excitations
J. Schirmer, L. S. Cederbaum and J. Kiessling
Phys. Rev. A 22 (1980), 2696
Branching ratios for ionization processes
W. von Niessen, L. S. Cederbaum, W. Domcke and J. Schirmer
in: Computational Methods in Chemistry, ed. J. Bargon, Plenum, (1980)
Phenomena in photoelectron spectroscopy and their theoretical calculation
H.−D. Meyer and W. H. Miller
J. Chem. Phys. 72 (1980), 2272−2281
Analysis and extension of some recently proposed classical models for electronic degrees of freedom.
C. H. Maier, L. S. Cederbaum and W. Domcke
J. Phys. B 13 (1980), L119
A spherical box approach to resonances
H. Köppel, E. Haller, L. S. Cederbaum and W. Domcke
Mol. Phys. 41 (1980), 669−677
Jahn−Teller effect for very strong coupling.
E. Haller, L. S. Cederbaum, W. Domcke and H. Köppel
Chem. Phys. Lett. 72 (1980), 427
Two−mode Jahn−Teller effect in NH₃⁺
E. Haller, L. S. Cederbaum and W. Domcke
Mol. Phys. 41 (1980), 1291
The E x (epsilon + epsilon) Jahn−Teller−effect
W. Domcke and L. S. Cederbaum
J. Phys. B 13 (1980), 2829
Vibration−induced narrowing of electron scattering resonances near threshold
L. S. Cederbaum, E. Haller and W. Domcke
Solid State Comm. 35 (1980), 879
Effective single−mode Hamiltonian for the calculation of multi−mode Jahn−Teller band shapes
L. S. Cederbaum, W. Domcke, J. Schirmer and W. von Niessen
Phys. Scripta 21 (1980), 481
Many−body effects in valence and core photoionization of molecules
L. S. Cederbaum, W. Domcke and J. Schirmer
Phys. Rev. A 22 (1980), 206
Many−body theory of core holes
L. S. Cederbaum, W. Domcke, J. Schirmer and H. Köppel
J. Chem. Phys. 72 (1980), 1348
Dynamical calculation of satellite intensities
A. M. Bradshaw, W. Eberhardt, H. J. Levinson, W. Domcke and L. S. Cederbaum
Chem. Phys. Lett. 70 (1980), 36
Photon energy dependence of satellite line intensity in the photoelectron spectrum of acetylene
J. Schirmer, W. Domcke, L. S. Cederbaum, W. von Niessen and L. Åsbrink
Chem. Phys. Lett. 61 (1979), 30
Strong correlation effects in the ionization of CS₂
W. von Niessen, L. S. Cederbaum and W. Domcke
in: Excited States in Quantum Chemistry, ed. C. A. Nicolaides and D. R. Beck, D. Reidel, London (1979)
On Green's function methods for the study of ionic states in atoms and molecules
H.−D. Meyer and W. H. Miller
J. Chem. Phys. 70 (1979), 3214−3223
A classical analog for electronic degrees of freedom.
H.−D. Meyer and W. H. Miller
J. Chem Phys. 71 (1979), 2156−69
Classical models for electronic degrees of freedom: Derivation via spin analogy and application to F^* + H₂ → F + H₂
C. W. McCurdy, H.−D. Meyer and W. H. Miller
J. Chem Phys. 70 (1979), 3177−87
Classical model for electronic degrees of freedom in nonadiabatic collision processes: Pseudopotential analysis and calculations for F(²P_1/2) + H⁺, Xe → F(²P_3/2) + H⁺, Xe
H. Köppel and C. A. Coulson
J. Mol. Spectr. 75 (1979), 64−69
On the pure rotational spectrum of BF₃ in its vibronic ground state.
H. Köppel, L. S. Cederbaum, W. Domcke and W. von Niessen
Chem. Phys. 37 (1979), 303−317
Vibronic coupling in linear molecules and linear−to−bent transitions: HCN⁺.
F. Kaspar, W. Domcke and L. S. Cederbaum
Chem. Phys. 44 (1979), 33
The influence of finite lifetime of electronic states on the vibrational structure of molecular electronic spectra
U. Gerlach−Meyer, E. Hulpke and H.−D. Meyer
Chem Phys. 36 (1979), 327−344
In plane surface scattering in two and three dimensions. Rainbow structure, energy spectra and the influence of surface temperature
W. Domcke, L. S. Cederbaum and F. Kaspar
J. Phys. B 12 (1979), L359
Threshold phenomena in electron−molecule scattering: a non−adiabatic theory
W. Domcke, L. S. Cederbaum, J. Schirmer, W. von Niessen, C. E. Brion and K. H. Tan
Chem. Phys. 40 (1979), 171
Experimental and theoretical investigation of the complete valence shell ionization of CO₂ and N₂O
W. Domcke, L. S. Cederbaum, J. Schirmer and W. von Niessen
Chem. Phys. 39 (1979), 149
Negative shake−up energies in core electron ionization
W. Domcke, L. S. Cederbaum, J. Schirmer and W. von Niessen
Phys. Rev. Lett. 42 (1979), 1237
Negative shake−up energies in core electron ionization
J. Schirmer, L. S. Cederbaum, W. Domcke and W. von Niessen
Chem. Phys. Lett. 57 (1978), 582
Complete breakdown of the quasiparticle picture for inner valence electrons: hydrogen cyanide and formic acid
J. Schirmer, W. Domcke, L. S. Cederbaum and W. von Niessen
J. Phys. B 11 (1978), 1901
Breakdown of the molecular orbital picture of ionization: CS, PN and P₂
J. Schirmer and L. S. Cederbaum
J. Phys. B 11 (1978), 1889
The 2ph−TDA equations for closed−shell atoms and molecules
W. von Niessen, G. H. F. Diercksen and L. S. Cederbaum
J. Am. Chem. Soc. 100 (1978), 6347
On the assignment of the photoelectron spectrum of trans−oxalyl fluoride
W. von Niessen, W. Domcke, L. S. Cederbaum and J. Schirmer
J. Chem. Soc. Faraday Trans. II 74 (1978), 1550
Interpretation of the photoelectron spectrum of N₂O₄
H. Köppel, W. Domcke, L. S. Cederbaum and W. von Niessen
J. Chem. Phys. 69 (1978), 4252
Vibronic coupling effects in the photoelectron spectrum of ethylene
H. Köppel, W. Domcke, W. von Niessen and L. S. Cederbaum
Mol. Phys. 35 (1978), 1283
On the Jahn−Teller effect in NH₃⁺
W. Domcke, L. S. Cederbaum, J. Schirmer and W. von Niessen
J. Electr. Spectry. 14 (1978), 59
Breakdown of the molecular orbital picture of ionization for inner valence electron: experimental and theoretical study of H₂S and PH₃
W. Domcke and L. S. Cederbaum
Surface Sc. 72 (1978), 223
Remark on fixed−molecule high−energy photoelectron angular distribution
W. Domcke and L. S. Cederbaum
J. Electr. Spectry. 13 (1978), 161
Electronic recoil effects in high−energy photoelectron spectroscopy
L. S. Cederbaum, J. Schirmer, W. Domcke and W. von Niessen
Int. J. Quant. Chem. 14 (1978), 593
On the adequacy of the molecular orbital picture for describing ionization processes
L. S. Cederbaum, W. Domcke and H. Köppel
Chem. Phys. 33 (1978), 319
Jahn−Teller effect induced by non−degenerate vibrational modes in cumulenes
L. S. Cederbaum, W. Domcke, J. Schirmer, W. von Niessen, G. H. F. Diercksen and W. P. Kraemer
J. Chem. Phys. 69 (1978), 1591
Correlation effects in the ionization of hydrocarbons
J. Schirmer, L. S. Cederbaum, W. Domcke and W. von Niessen
Chem. Phys. 26 (1977), 169
Strong correlation effects in inner−valence ionization of N₂ and CO
J. Schirmer and L. S. Cederbaum
Phys. Rev. A 16 (1977), 1575
A simple scheme for determining multiplet ratios in ionization and electron attachment processes
W. von Niessen, L. S. Cederbaum and W. P. Kraemer
Theoret. Chim. Acta 44 (1977), 85
The electronic structure of molecules by a many−body approach. VIII. Ionization potentials of the three−membered ring molecules C₃H₅, C₂H₄O, C₂H₅N
W. von Niessen, L. S. Cederbaum, W. Domcke and G. H. F. Diercksen
J. Chem. Phys. 66 (1977), 4893
Many−body calculations on molecules with second−raw atoms: H₂S and H₂CS
W. von Niessen, W. Domcke, L. S. Cederbaum and W. P. Kraemer
J. Chem. Phys. 67 (1977), 44
Ionization potentials and vibrational structure in photoelectron spectra by a Green's function method: trans HNNH, cis−HNNH and 1,1−dihydrodiazine
W. von Niessen, G. H. F. Diercksen and L. S. Cederbaum
J. Chem. Phys. 67 (1977), 4124
On the accuracy of ionization potentials calculated by Green's functions
W. von Niessen, G. H. F. Diercksen and L. S. Cederbaum
Chem. Phys. Lett. 45 (1977), 295
The electronic structure of molecules by a many−body approach. VII. Ionization potentials of para−difluorobenzene
W. von Niessen, W. P. Kraemer and L. S. Cederbaum
Chem. Phys. 24 (1977), 245
Trans−N₂F and cis−N₂F₂: a Green's function calculation on their photoelectron spectra
W. von Niessen, L. S. Cederbaum and W. P. Kraemer
Mol. Phys. 33 (1977), 1415
On the controversial assignment of the photoelectron spectrum of SO₃
W. Domcke and L. S. Cederbaum
J. Phys. B 10 (1977), L47
A simple formula for the vibrational structure of resonances in electron−molecule scattering
W. Domcke, L. S. Cederbaum, W. von Niessen and G. H. F. Diercksen
J. Electr. Spectry. 11 (1977), 239
On the photoelectron spectrum of PN
W. Domcke and L. S. Cederbaum
Chem. Phys. 25 (1977), 189
Vibronic coupling and symmetry breaking in core electron ionization
W. Domcke, L. S. Cederbaum, H. Köppel and W. von Niessen
Mol. Phys. 34 (1977), 1759
A comparison of different approaches to the calculation of Franck−Condon factors for polyatomic molecules
W. Domcke and L. S. Cederbaum
Phys. Rev. A 16 (1977), 1465
Theory of vibrational structure of resonances in electron−molecule scattering
L. S. Cederbaum, J. Schirmer, W. Domcke and W. von Niessen
J. Phys. B 10 (1977), L549
Complete breakdown of the quasiparticle picture for inner valence electrons
L. S. Cederbaum, K. Schönhammer and W. von Niessen
Phys. Rev. A 15 (1977), 833
Electron affinities by a variation−perturbation approach
L. S. Cederbaum and W. Domcke
J. Chem. Phys. 66 (1977), 5084
Localized and delocalized core holes and their interrelation
L. S. Cederbaum, W. Domcke, W. von Niessen and W. P. Kramer
Mol. Phys. 34 (1977), 381
A difficult assignment problem. The ionic states of ozone and sulphur dioxide
L. S. Cederbaum, W. Domcke and W. von Niessen
J. Phys. B 10 (1977), 2963
A many−body calculation of the electron affinity of C₂
L. S. Cederbaum and W. Domcke
Adv. Chem. Phys. 36 (1977), 205
Theoretical aspects of ionization potentials and photoelectron spectroscopy: a many−body approach
L. S. Cederbaum, W. Domcke, H. Köppel and W. von Niessen
Chem. Phys. 26 (1977), 149
Strong vibronic coupling effects in ionization spectra: the mystery band of butatriene
L. S. Cederbaum and J. Schirmer
Mol. Phys. 33 (1977), 1407
An extended statistical law for photoionization and electron−attachment processes
L. S. Cederbaum, W. Domcke and W. von Niessen
Mol. Phys. 33 (1977), 1399
Radiative electron attachment spectra of O₃ and SO₂: a theoretical investigation
A. M. Bradshaw, W. Domcke and L. S. Cederbaum
Phys. Rev. B 16 (1977), 1480
Intrinsic and extrinsic plasmon coupling in x−ray photoemission from core states of adsorbed atoms
W. von Niessen, G. H. F. Diercksen, L. S. Cederbaum and W. Domcke
Chem. Phys. 18 (1976), 469
Ionization potentials of Ethylene, Allene and Butatriene by a Green's function method
W. von Niessen, L. S. Cederbaum and G. H. F. Diercksen
J. Am. Chem. Soc. 98 (1976), 2066
The electronic structure of molecules by a many−body approach. IV. Ionization potentials and one−electron properties of pyrrole and phosphole
W. von Niessen, W. P. Kraemer and L. S. Cederbaum
J. Electr. Spectr. 8 (1976), 179
The electronic structure of molecules by a many−body approach. III. Ionization potentials and one−electron properties of furan and thiophene
W. von Niessen, L. S. Cederbaum and W. P. Kraemer
J. Chem. Phys. 65 (1976), 1378
The electronic structure of molecules by a many−body approach. I. Ionization potentials and one−electron properties of benzene
W. von Niessen, L. S. Cederbaum, W. Domcke and G. H. F. Diercksen
Mol. Phys. 32 (1976), 1057
Ionization potentials of HCN and HNC by a Green's function method
H.−D. Meyer and K. T. Tang
Z. Physik A 279 (1976), 349−355
s−wave resonances with square well potentials
W. Domcke and L. S. Cederbaum
J. Chem. Phys. 64 (1976), 612
A many−body approach to the vibrational structure in molecular electronic spectra. II. Application to nitrogen, carbon monoxide and formaldehyde
W. Domcke, L. S. Cederbaum, W. von Niessen and W. P. Kraemer
Chem. Phys. Lett. 43 (1976), 258
Calculations of the HeI photoelectron spectrum of CS including satellite lines
L. S. Cederbaum and W. Domcke
J. Chem. Phys. 64 (1976), 603
Vibrational structure in electronic transitions: a general theory
L. S. Cederbaum and W. Domcke
Z. Phys. A 277 (1976), 221
Vibrational excitation of molecules by resonant electron scattering: theory and application to benzene
K. Schönhammer and L. S. Cederbaum
Phys. Lett. 51A (1975), 325
On a variational−perturbational method for large perturbations
W. von Niessen, L. S. Cederbaum, G. H. F. Diercksen and H. Hohlneicher
Chem. Phys. 11 (1975), 399
The electronic structure of molecules by a many−body approach: SF₆
W. von Niessen, Kraemer and L. S. Cederbaum
Chem. Phys. 11 (1975), 385
The electronic structure of Molecules by a many−body approach. V. Ionization potentials and one−electron properties of cyclopentadiene and 1−sila−cyclopentadiene−(2,4)
W. von Niessen, G. H. P. Diercksen and L. S. Cederbaum
Chem. Phys. 10 (1975), 345
The electronic structure of molecules by a many−body approach. II. Ionization potentials and one−electron properties of pyridine and phosphoridine
W. Domcke and L. S. Cederbaum
Chem. Phys. Lett. 31 (1975), 582
On the vibrational structure in inner−shell ionization spectra by a many−body approach
L. S. Cederbaum, W. Domcke and W. von Niessen
Chem. Phys. Lett. 34 (1975), 60
On the controversial assignment of the ionization potentials of formaldehyde
L. S. Cederbaum and P. Matschke
Phys. Rev. A 12 (1975), 6
Hyperfine coupling constants by a many−body approach
L. S. Cederbaum, W. Domcke and W. von Niessen
Chem. Phys. 10 (1975), 459
A theoretical photoelectron spectrum of cyanogen by a Green's function method
L. S. Cederbaum, K. Schönhammer and W. von Niessen
Chem. Phys. Lett. 34 (1975), 392
A simple variational−perturbational approach to the correlation problem in atoms and molecules
L. S. Cederbaum and W. von Niessen
J. Chem. Phys. 62 (1975), 3824
On the ionization potentials of N₂ by a Green's function approach
L. S. Cederbaum, W. Domcke, W. von Niessen and W. Brenig
Z. Physik 21 (1975), 381
On the interpretation of the photoelectron spectrum of CO chemisorbed on Ni
L. S. Cederbaum
J. Phys. B 8 (1975), 290
One−body Green's function for atoms and molecules: theory and application
L. S. Cederbaum and K. Schönhammer
Phys. Rev. A 12 (1975), 2257
A simple variational approach to perturbation theory
L. S. Cederbaum
J. Chem. Phys. 62 (1975), 2160
Non−single−particle excitations in finite Fermi systems
A. M. Bradshaw, L. S. Cederbaum and W. Domcke
in: Structure and Bonding, ed. , Springer Verlag, Heidelberg (1975)
Ultraviolet photoelectron spectroscopy of gases adsorbed on metal surfaces
B. Kellerer, L. S. Cederbaum and G. Hohlneicher
J. Elec. Spectr. 3 (1974), 107
Calculation of Koopman's defect using semiempirical molecular orbital methods
L. S. Cederbaum
in: Proceedings of the VI. International Conference on Vacuum−Ultraviolet Radiation Physics, ed. E. E. Koch and others, Vieweg, Braunschweig (1974)
Green's function for excitations accompanying ionization in atoms and molecules
L. S. Cederbaum
Chem. Phys. Lett. 25 (1974), 562
A simple explanation of the breakdown of Koopman's theorem for F₂ and N₂
L. S. Cederbaum
Mol. Phys. 28 (1974), 479
Application of Green's functions to excitations accompanying photoionization in atoms and molecules
L. S. Cederbaum and W. Domcke
Chem. Phys. Lett. 25 (1974), 357
An analogon to Koopman's theorem for the problem of vibrational structure in electron detachment spectra
L. S. Cederbaum and W. Domcke
J. Chem. Phys. 60 (1974), 2878
On the vibrational structure in photoelectron spectra by the method of Green's functions
L. S. Cederbaum and W. von Niessen
Chem. Phys. Lett. 24 (1974), 263
Direct calculation of ionization potentials of atoms and molecules: application to Ne
L. S. Cederbaum and J. Schirmer
Z. Physik 271 (1974), 221
Many−body Green's functions for open−shell atoms and molecules
L. S. Cederbaum and W. von Niessen
Phys. Lett. 47A (1974), 199
A new approach to calculation of electron affinities
A. M. Bradshaw, L. S. Cederbaum, W. Domcke and U. Krause
J. Phys. C 7 (1974), 4503
Plasmon coupling to core hole excitations in carbon
A. M. Bradshaw, L. S. Cederbaum and W. Domcke
in: Proceedings of the IV. International Conference on Vacuum−Ultraviolet Radiation Physics, ed. E. E. Koch and others, Vieweg, Braunschweig (1974)
Plasmon coupling to core hole excitations
J. Schirmer, S. Knaak and G. Süssman
Nucl. Phys. A 199 (1973), 31
Viscosity coefficients for nuclear fission
L. S. Cederbaum, G. Hohlneicher and W. von Niessen
Chem. Phys. Letters 18 (1973), 503
On the breakdown of the Koopman's theorem for nitrogen
L. S. Cederbaum
Theoret. Chim. Acta 31 (1973), 239
Direct calculation of ionization potentials of closed−shell atoms and molecules
L. S. Cederbaum, G. Hohlneicher and W. von Niessen
Mol. Phys. 26 (1973), 1405
Improved calculations of ionization potentials of closed−shell molecules
G. Hohlneicher, F. Ecker and L. S. Cederbaum
in: Electron Spectroscopy, ed. D. A. Shirley, North Holland, Amsterdam (1972)
Direct calculation of ionization potentials by means of a perturbation method based on the use of Green's functions
G. Strey, L. S. Cederbaum and K. Engelke
J. Chem. Phys. 54 (1971), 4402
Isotope rules for the harmonic vibrational frequencies of isotopic molecules: a generalization of Mayant's method
L. S. Cederbaum, G. Hohlneicher and S. Peyerimhoff
Chem. Phys. Lett. 11 (1971), 421
Calculation of vertical ionization potentials of formaldehyde by means of perturbation theory