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Selected References
from the Theoretical Chemistry Group at the University of Heidelberg
This documents contains all references with the following properties:
Author: "köppel",
Title: (any),
Journal: (any),
Year: (any).
- 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
- 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
- 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
- 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
- B. Nikoobakht and H. Köppel
Mol. Phys. 119 (2021), e1958019
UV absorption spectrum and photodissociation dynamics of CH2OO following excitation to the B1A' state
- 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
- 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
- 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
- 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. 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
- B. Nikoobakht, A. Dreuw, H and Köppel
Chem. Phys. 515 (2018), 654
An ab initio quantum dynamical analysis of the vibronic structure of the X2Bg photoelectron spectral band of s−trans−1, 3−butadiene
- 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
- 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
- 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+
- 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
- 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
- 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
- B. Nikoobakht and H. Köppel
Chem. Phys. Lett. 651 (2016), 221
Quantum dynamics study of singlet−triplet transitions in s−trans−1,3−butadiene
- 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
- 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
- C. Lévêque, R. Taïeb and H. Köppel
Chem. Phys. 460 (2015), 135
Theoretical assignment of the Clements bands of SO2
- 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
- M. Assmann, H. Köppel and S. Matsika
Phys. Chem. A, 119 (2015), 866
Photoelectron spectrum and dynamics of the uracil cation
- 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
- 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
- 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
- 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. 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?
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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 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
- 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
- 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
- M. Kayanuma, C. Daniel, H. Köppel and E. Gindensperger
Coord. Chem. Reviews 255 (2011), 2693
Photophysics of isomerizable Re(I) complexes: A theoretical analysis
- 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
- 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
- W. Domcke, D.R. Yarkony and H. Köppel, eds.
Conical Intersections: Theory, Computation and Experiment,
World Scientific, Singapore (2011)
- 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
- 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'"
- 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
- 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
- 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
- E. Gindensperger, H. Köppel and C. Daniel
Chem. Commun. 46 (2010), 8225
Mechanism of visible−light photoisomerization of a rhenium(I) carbonyl−diimine complex
- 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. Bâldea and H. Köppel
Phys. Rev. B 81 (2010), 193401
Sources of negative differential resistance in electric nanotransport
- 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
- 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
- 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
- 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
- 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. 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
- 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
- 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
- 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
- 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
- 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
- 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.
- 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
- 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
- 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−)
- 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
- 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, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 126 (2007), 034106
Hierarchy of effective modes for the dynamics through conical intersections in macrosystems
- 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
- 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
- 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
- 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
- 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?
- 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
- 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
- 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
- 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
- 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+
- 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
- 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
- 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
- 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
- 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
- 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)
- 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
- L. S. Cederbaum
in: Conical Intersections, ed. W. Domcke, D.R. Yarkony and H. Köppel, World Scientific, NJ, (2004)
Born−Oppenheimer approximation and beyond
- 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 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
- 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
- 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
- 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
- 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
- M. Bittner and H. Köppel
Phys. Chem. Chem. Phys. 5 (2003), 4604−4611
Reaction path description of the vinylidene−acetylene isomerization
- 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
- 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
- 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
- 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
- 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
- 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
- R. Schork and H. Köppel
Chem. Phys. Lett. 326 (2000), 277−282
Unexpected stability of vinylidene from 5D ab initio quantum−dynamical calculations
- 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
- U. Höper, P. Botschwina and H. Köppel
J. Chem. Phys. 112 (2000), 4132−4142
Theoretical study of the Jahn−Teller effect in X2E CH3O
- 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
- A. Thiel and H. Köppel
J. Chem. Phys. 110 (1999), 9371−9383
Proposal and numerical test of a simple diabatization scheme.
- 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
- 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
- N. Dobrodey, H. Köppel and L. S. Cederbaum
Phys. Rev. A 60 (1999), 1988−1998
Vibrational structure of the O1s ionization spectrum of CO2
- 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
- H. Köppel and W. Domke
in: Encyclopedia of computational chemistry, ed. P.v.R Schleyer, Wiley, (1998)
Vibronic dynamics in polyatomic molecules
- 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.
- 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.
- 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.
- 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
- 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.
- M. Döscher and H. Köppel
Chem. Phys. 225 (1997), 93−105
Multiple surface intersections and strong nonadiabatic coupling effects between the D2E1u and E2B2u states of C6H6+.
- 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
- M. Mayer, L. S. Cederbaum and H. Köppel
J. Chem. Phys. 104 (1996), 8932
Rovibronic coupling in the Na3B system
- 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+
- 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. 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.
- 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
- 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
- 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.
- 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
- 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.
- 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 )
- 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
- H. Köppel and R. Meiswinkel
Z. Phys. D 32 (1994), 153−156
Point−charge model for vibronic coupling constants of metal atom trimers.
- 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.
- 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
- R. Meiswinkel and H. Köppel
Chem. Phys. Lett. 201 (1993), 449−457
Combined Jahn−Teller and Pseudo−Jahn−Teller effects in the P4+ cation.
- 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)∈fty.
- H. Köppel
Chem. Phys. Lett. 205 (1993), 361−370
New ultrafast nonradiative decay mechanism in the benzene radical cation.
- 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
- 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
- L. S. Cederbaum and H. Köppel
J. Phys. A 25 (1992), L311
The distorted Jahn−Teller effect.
- 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
- 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
- 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
- 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
- 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.
- E. Ohrendorf, H. Köppel, L. S. Cederbaum, F. Tarantelli and A. Sgamellotti
J. Electr. Spectrosc. 51 (1990), 211
On the Auger spectrum of ethylene
- 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.
- Th. Zimmermann, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 91 (1989), 3934
Statistical fluctuations of decay rates
- 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
- R. Meiswinkel and H. Köppel
Chem. Phys. 129 (1989), 463−476
Impact of totally symmetric vibrations on the E x e Jahn−Teller effect.
- 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.
- 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
- 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. 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, H. Köppel, H.−D. Meyer and L. S. Cederbaum
Physica Scripta 35 (1987), 125
Energy level statistics of coupled oscillators
- 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 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.
- 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
- Th. Zimmermann, H. Köppel and L. S. Cederbaum
J. Chem. Phys. 83 (1985), 4697
On the bilinear vibronic coupling mechanism
- 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
- 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 H. Köppel
J. Chem. Phys. 81 (1984), 2605−2619
Time evolution of fluorescence and strong nonadiabatic effects.
- 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
- 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. 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
- L. S. Cederbaum and H. Köppel
Chem. Phys. Lett 87 (1982), 14
What happens when several closely lying electronic states interact through nuclear motion?
- 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
- L. S. Cederbaum, H. Köppel and W. Domcke
Int. J. Quant. Chem. S 15 (1981), 251
Multimode vibronic coupling effects in molecules
- 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+
- L. S. Cederbaum, W. Domcke, J. Schirmer and H. Köppel
J. Chem. Phys. 72 (1980), 1348
Dynamical calculation of satellite intensities
- 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+.
- 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+
- L. S. Cederbaum, W. Domcke and H. Köppel
Chem. Phys. 33 (1978), 319
Jahn−Teller effect induced by non−degenerate vibrational modes in cumulenes
- 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
- 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