Articles




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).

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

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).

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).

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).

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).

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).

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).

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).

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).

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

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).

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).

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).

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).

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).

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).

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

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).

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).

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).

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

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

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).

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).

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).

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).

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).

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).

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

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

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

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

47) 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.
Submitted to Phys. Rev. A

48) M. Pernpointner, E. Fasshauer and A. N. Sil
Analysis of spin-orbit structural changes in the double ionization spectra of the methyl halides CH3X (X=F, Cl, Br, I).
In preparation.

49) M. Pernpointner and F. Salopiata
Double ionization spectra of mercury and its halides HgX2, X=F, Cl, Br, I.
In preparation.