University of HeidelbergInterdisciplinary Center for Scientific Computing


Theoretical/Quantum Chemistry

Group of PD Dr. Markus Pernpointner


Institute of Physical Chemistry
Theoretical Chemistry Group Heidelberg









List of Publications


73) M. Pernpointner, L. Visscher and A. B. Trofimov
Four-component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin-Orbit Coupling Effects
J. Chem. Theory Comput. (2017), submitted.

72) V. A. Tran and M. Pernpointner
A quantum dynamical study of the photoelectron spectra and the Renner-Teller effect in BrCN and ClCN based on four-component potential energy hypersurfaces
Chem. Phys. (2017), corrected proof, in press.

71) B. Nikoobakht, M. Siebert and M. Pernpointner
A four-component Fock-space coupled cluster investigation of the XMn(CO)5, (X = Cl, Br and I) photoelectron spectra
Chem. Phys. 482, 339 (2017).

70) C. M. Krauter, B. Schimmelpfennig, M. Pernpointner, A. Dreuw
Algebraic diagrammatic construction for the polarization propagator with spin-orbit coupling
Chem. Phys. 482, 286 (2017).

69) Marcel Wieteck, Mie Højer Larsen (née Vilhelmsen), Pascal Nösel, Jürgen Schulmeister, Frank Rominger, Matthias Rudolph, Markus Pernpointner and A. Stephen K. Hashmi
Conjugated Vinylgold(I)-Vinylideneruthenium(II) Complexes and Related Organoruthenium Compounds: Stable Analogues of Intermediates Proposed in Dual Gold Catalysis
Adv. Synth. and Catal. 358, 1449 (2016); DOI: 10.1002/adsc.201600255

68) A. I. Kuleff, N. V. Kryzhevoi, M. Pernpointner, and L. S. Cederbaum
Core Ionization Initiates Subfemtosecond Charge Migration in the Valence Shell of Molecules
Phys. Rev. Lett. 117, 093002 (2016); DOI:https://doi.org/10.1103/PhysRevLett.117.093002.

67) M. Förstel, M. Mucke, T. Arion, T. Lischke, M. Pernpointner, U. Hergenhahn and E. Fasshauer
Long-Range Interatomic Coulombic Decay in ArXe Clusters: Experiment and Theory
J. Phys. Chem. C 120, 22957 (2016); DOI: 10.1021/acs.jpcc.6b06665.

66) 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
Auger electron and photoabsorption spectra of glycine in the vicinity of the oxygen K-edge measured with an X-FEL
J. Phys. B48, 234004 (2015); doi:10.1088/0953-4075/48/23/234004.

65) B. Nikoobakht, M. Siebert and M. Pernpointner
A four-component Fock-space coupled cluster investigation of the HM(CO)5, (M=Mn, Re) photoelectron spectra
Mol. Phys.113, 3431 (2015); DOI: 10.1080/00268976.2015.1031839.

64) C. M. Krauter, S. Bernadotte, C. R. Jacob, M. Pernpointner and A. Dreuw
Identification of Plasmons in Molecules with Scaled Ab Initio Approaches
J. Phys. Chem. C119, 24564 (2015); DOI: 10.1021/acs.jpcc.5b07659.

63) S. Brandt and M. Pernpointner
Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator
Chem. Phys. 455, 7 (2015); http://dx.doi.org/10.1016/j.chemphys.2015.03.014..

62) E. Faßhauer, P. Kolorenc and M. Pernpointner
Relativistic decay widths of autoionization processes: The relativistic FanoADC-Stieltjes method
J. Chem. Phys. 142, 144106 (2015); doi: 10.1063/1.4917255..

61) E. Faßhauer, M. Förstel, S. Pallmann, M. Pernpointner and U. Hergenhahn
Using ICD for structural analysis of clusters: A case study on NeAr clusters
New J. Phys. 16, 103026 (2014); doi:10.1088/1367-2630/16/10/103026.

60) C. M. Krauter, J. Schirmer, C. R. Jacob, M. Pernpointner and A. Dreuw
Plasmons in molecules: Microscopic characterization based on orbital transitions and momentum conservation
J. Chem. Phys. 141 , 104101 (2014) ; http://dx.doi.org/10.1063/1.4894266.

59) J. P. Zobel, N. V. Kryzhevoi and M. Pernpointner
Communication: Electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters
J. Chem. Phys. 140, 161103 (2014); http://dx.doi.org/10.1063/1.4873134.

58) M. Pernpointner
The relativistic polarization propagator for the calculation of electronic excitations in heavy systems.
J. Chem. Phys. 140, 084108 (2014); http://dx.doi.org/10.1063/1.4865964.

57) S. H. Kaufman, J. M. Weber and M. Pernpointner
Electronic structure and UV spectrum of hexachloroplatinate dianions in vacuo.
J. Chem. Phys. 139, 194310 (2013); http://dx.doi.org/10.1063/1.4830407.

56) M. M. Hansmann, M. Pernpointner, R. Döpp and A. S. K. Hashmi
A Theoretical DFT-based and an Experimental Study of the Transmetalation Step in Au/Pd Mediated Cross-Coupling Reactions.
Chem. Eur. J. 19, 15290 (2013).

55) C. M. Krauter, J. Möhring, T. Buckup, M. Pernpointner and M. Motzkus
Ultrafast branching in the excited state of coumarin and umbelliferone.
Phys. Chem. Chem. Phys. 15, 17846 (2013), DOI: 10.1039/C3CP52719K

54) C. M. Krauter, M. Pernpointner and A. Dreuw
Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order.
J. Chem. Phys. 138, 044107 (2013), DOI:10.1063/1.4776675

53) M. Pernpointner and F. Salopiata
A four-component quadratic vibronic coupling approach to the Renner-Teller Effect in linear triatomic molecules. The 2Π1/2, 2Π3/2 manifold of BrCN+ and ClCN+.
J. Phys. B, 46, 125101 (2013).

52) G. Klatt, R. Xu, M. Pernpointner, L. Molinari, T. Quang Hung, F. Rominger, A. S. K. Hashmi and H. Köppel
Are β-H Eliminations or Alkene Insertions Feasible Elementary Steps in Catalytic Cycles Involving Gold(I) Alkyl Species or Gold(I) Hydrides?
Chem. Eur. J. 19, 3954 (2013).

51) Nada Ibrahim, Mie Højer Vilhelmsen, Markus Pernpointner, Frank Rominger and A. Stephen K. Hashmi
Gold Phenolate Complexes: Synthesis, Structure and Reactivity.
Organometallics, 32, 2576 (2013).

50) D. Brox, A. Kiel, S. J. Wörner, M. Pernpointner, P. Comba, B. Martin and D.-P. Herten
Ensemble and Single-Molecule Studies on Fluorescence Quenching in Transition Metal Bibyridine-Complexes.
PLOS One 8, e58049 (2013).

49) E. Faßhauer, M. Pernpointner and K. Gokhberg
Interatomic decay of inner-valence ionized states in ArXe clusters: Relativistic approach.
J. Chem. Phys. 138, 014305 (2013).

48) M. Pernpointner, J. P. Zobel and N. V. Kryzhevoi
Strong configuration interaction in the double ionization spectra of noble gases studied by the relativistic propagator method.
Phys. Rev. A 85, 012505 (2012).

47) M. Pernpointner, J. P. Zobel, E. Fasshauer and A. N. Sil
Spin-orbit effects, electronic decay and breakdown phenomena in the photoelectron spectra of iodomethane.
Chem. Phys. 407, 39 (2012).

46) R. Döpp, C. Lothschütz, T. Wurm, M. Pernpointner, S. Keller, F. Rominger and A. S. K. Hashmi
Gold Catalysis: Hydrolysis of Di(alkoxy)carbenium Ion Intermediates as a Sensor for the Electronic Properties of Gold(I) Complexes.
Organometallics 30, 5894 (2011).

45) M. Pernpointner, A. I. Kuleff and L. S. Cederbaum
Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches.
in "Modeling of Molecular Properties" by P. Comba (Ed.), Wiley-VCH (2011).

44) A. S. K. Hashmi, M. Pernpointner and M. M. Hansmann
Theoretical insights into the superior activity of gold catalysts and reactions of organogold intermediates with electrophiles.
Faraday Discuss. 152, 179 (2011).

43) A. S. K. Hashmi, A. M. Schuster, S. Litters, F. Rominger and M. Pernpointner
Gold Catalysis: 1,3-Oxazines by Cyclisation of Allene Amides.
Chem. Eur. J. 17, 5661 (2011).

42) M. Pernpointner
The four-component two-particle propagator for the calculation of double ionization spectra of heavy-element compounds: I. Method.
J. Phys. B. 43, 205102 (2010).

41) C. M. Krauter, A. S. K. Hashmi and M. Pernpointner
New Insight into Gold(I)-Catalyzed Hydration of Alkynes: Proton transfer.
ChemCatChem. 2, 1226-1230 (2010).

40) E. Faßhauer, N. K. Kryzhevoi and M. Pernpointner
Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Xe: A four-component relativistic treatment.
J. Chem. Phys. 133, 014303 (2010).

39) V. G. Bezchastnov, M. Pernpointner, P. Schmelcher and L. S. Cederbaum
Nonadditivity and anisotropy of the polarizability of clusters: Relativistic finite-field calculations for the Xe dimer.
Phys. Rev. A 81, 062507 (2010).

38) M. Pernpointner and A. S. K. Hashmi
A Fully Relativistic, Comparative Investigation of Gold and Platinum Alkyne Complexes of Relevance for the Catalysis of Nucleophilic Additions to Alkynes.
J. Chem. Theory Comput. 5, 2717 (2009).

37) M. Pernpointner, T. Rapps and L. S. Cederbaum
Jahn-Teller distortions in the photodetachment spectrum of PtCl62-: A four-component relativistic study.
J. Chem. Phys. 131, 044322 (2009).

36) M. Pernpointner, T. Rapps and L. S. Cederbaum
Photodetachment spectra of the PtX42- (X=F, Cl, Br) dianions and their Jahn-Teller distortions: a fully relativistic study.
J. Chem. Phys. 129, 174302 (2008).

35) M. Pernpointner, N. Kryzhevoi and S. Urbaczek
Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Kr. A four-component relativistic treatment.
J. Chem. Phys. 129, 024304 (2008).

34) R. Golser, H. Gnaser, M. Pernpointner, Oliver Forstner, Walter Kutschera, Alfred Priller, Peter Steier and Anton Wallner
The SiF62- dianion: Identification by accelerator mass spectrometry and a fully relativistic computation of its photodetachment spectrum
Phys. Rev. A 77, 053203 (2008).

33) M. Pernpointner
A fully relativistic study of the Pt(CN)42- and Pt(CN)62- photodetachment spectra.
Chem. Phys. 338, 44 (2007).

32) M. Pernpointner and L. S. Cederbaum
The PtF62- dianion and its detachment spectrum: a fully relativistic study.
J. Chem. Phys. 126, 144310 (2007).

31) M. Pernpointner
Relativistic Calculation of the SeH2 and TeH2 Photoelectron Spectra.
Chem. Phys. 329, 256 (2006).

30) M. Pernpointner, S. Knecht and L. S. Cederbaum
Ionization Spectra and Electronic Decay in Small Iodide Clusters: Fully Relativistic Results.
J. Chem. Phys. 125, 034309 (2006).

29) M. Pernpointner and S. Knecht
The Influence of Relativistic Effects on the Ionization Spectra of the Alkali Iodides.
Chem. Phys. Lett. 410, 423 (2005).

28) M. Pernpointner
The effect of the Gaunt interaction on the molecular ionization spectra of CO, H2S and TlH.
J. Phys. B. 38, 1955 (2005).

27) M. Pernpointner and L. S. Cederbaum
Effect of relativity on the ionization spectra of the xenon fluorides XeFn (n=2,4,6)
J. Chem. Phys. 122, 214302 (2005).

26) M. Pernpointner, J. Breidbach and L. S. Cederbaum
Remarkable interplay of electron correlation and relativity in the photodetachment spectrum of PtCl62-.
J. Chem. Phys. 122, 064311 (2005).

25) M. Pernpointner
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.
J. Chem. Phys. 121, 8782 (2004).

24) M. Pernpointner and A. B. Trofimov
The one-particle Green's function method in the Dirac-Hartree-Fock framework. I. Second-order valence ionization energies of Ne through Xe.
J. Chem. Phys. 120, 4098 (2004).

23) P. Schwerdtfeger, M. Pernpointner and W. Nazarewitcz
Calculation of Nuclear Quadrupole Coupling Constants.
In: Calculation of NMR and EPR Parameters, Theory and Applications by M. Kaupp, M. Bühl, V. Malkin (eds.), Wiley-VCH, Weinheim (2004).

22) M. Pernpointner
Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules.
In: Relativistic Quantum Chemistry, ed. P. Schwerdtfeger, Elsevier Science Publishers, Amsterdam (2002).

21) M. Pernpointner and L. Visscher
Parallelization of four-component calculations. II. Symmetry-driven parallelization of the 4-spinor CCSD algorithm.
J. Comp. Chem. 24, 754 (2003).

20) T. Sommerfeld, S. Feuerbacher, M. Pernpointner and L. S. Cederbaum
Electronic structure of isolated PtX62- (X=F, Cl, Br) dianions.
J. Chem. Phys. 118, 1747 (2003).

19) R. Wesendrup, G. E. Moyano, M. Pernpointner and P. Schwerdtfeger
Geometry Optimization of Triply Charged Yttrium-Doped Helium Clusters HenY3+.
J. Chem. Phys. 117, 7506 (2002).

18) M. Pernpointner
The effect of the Gaunt interaction on the electric field gradient.
J. Phys. B: At. Mol. Opt. Phys. 35, 383 (2002).

17) P. Schwerdtfeger, T. Söhnel, M.Pernpointner, J. K. Laerdahl and F. E. Wagner
Comparison of ab initio and density functional calculations of electric field gradients: The 57Fe nuclear quadrupole moment from Mössbauer data.
J. Chem. Phys. 115, 5913 (2001).

16) M. Pernpointner and L. Visscher
Nuclear quadrupole moments for 27Al and 69Ga derived from four-component molecular coupled cluster calculations.
J. Chem. Phys. 114, 10389 (2001).

15) M. Pernpointner, P. Schwerdtfeger
Spin-orbit effects in the Electric Field Gradients of Alkali Metal Atoms.
J. Phys. B: At. Mol. Opt. Phys. 34, 659 (2001).

14) M. Pernpointner, L. Visscher, W. A. de Jong and R. Broer
Parallelization of four-component calculations. I.
Integral generation, SCF and four-index transformation in the Dirac-Fock package MOLFDIR.

J. Comp. Chem. 21, 1176 (2000).

13) M. Pernpointner and P. Schwerdtfeger
Electric Field Gradients for the CH3CHFCl molecule, an Asymmetric Extension of the PCNQM model.
Chem. Phys. Lett. 316, 141 (2000).

12) M. Pernpointner, P. Schwerdtfeger and B. A. Hess
Accurate electric field gradients for the coinage metal chlorides using the PCNQM method.
Int. J. Quant. Chem. 76, 371 (2000).

11) R. Wesendrup, M. Pernpointner and P. Schwerdtfeger
A Coulomb Stable Triply Charged Diatomic: HeY3+.
Phys. Rev. A 60, R3347 (1999).

10) P. Schwerdtfeger, M. Pernpointner and J. K. Laerdahl
The accuracy of current density functionals for the calculation of electric field gradients.
J. Chem. Phys. 111, 3357 (1999).

9) I. Lim, M. Pernpointner, M. Seth, J. K. Laerdahl, P. Schwerdtfeger, P. Neogrady and M. Urban
Accurate Relativistic Coupled Cluster Static Dipole Polarizabilities of the Alkali Metals from Li to Element 119.
Phys. Rev. A 60, 2822 (1999).

8) M. Seth, M. Pernpointner, G. Bowmaker and P. Schwerdtfeger
Vibrational-rotational dependence of molecular properties. Electric field gradients for HCl, LiCl, NaCl and KCl.
Mol. Phys. 96, 1767 (1999).

7) M. Pernpointner and P. Schwerdtfeger
Accurate nuclear quadrupole moments of the gallium isotopes 69Ga and 71Ga within the PCNQM model.
Chem. Phys. Lett. 295, 347 (1998).

6) M. Pernpointner, P. Schwerdtfeger and B. A. Hess
The Nuclear Quadrupole Moment of 133Cs. Accurate relativistic coupled cluster calculations for CsF within the point-charge model for nuclear quadrupole moments.
J. Chem. Phys. 108, 6739 (1998).

5) M.Pernpointner, M. Seth and P. Schwerdtfeger
A Point Charge Model for the Nuclear Quadrupole Moment. Coupled Cluster, Dirac-Fock, Douglas-Kroll and Nonrelativistic Hartree-Fock Calculations for the Cu and F Electric Field Gradients in CuF.
J. Chem. Phys. 108, 6722 (1998).

4) M. Pernpointner u. H. Preuß
Die Lösung der Schrödingergleichung als eindimensionales Problem. IV. Erfassung von Korrelation am Beispiel der Zweielektronensysteme He und H2.
Z. Naturforsch. 52 a, 147-156 (1997).

3) H. Preuß u. M. Pernpointner
Die Lösung der Schrödingergleichung als eindimensionales Problem. III. Einelektronsysteme mit verbesserten Diskretisierungsmethoden.
Z. Naturforsch. 51 a, 257-266 (1996).

2) H. Preuß u. M. Pernpointner
Die Lösung der Schrödingergleichung als eindimensionales Problem. II. Test an Einelektronatomen.
Z. Naturforsch. 50 a, 775-778 (1995).

1) W. Koch, K. Neymeyr, M. Pernpointner, B. Schaper und K. Strecker
Simplified Non-Empirical Unrestricted Hartree-Fock Approximation (SUHF) for the Calculation of Electronic Ground State Properties of Molecules with Closed and Open Valence Shells. II. Diatomic Molecules
Z. Naturforsch. 48 a, 834-839 (1993).





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