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1

Accurate nuclear quadrupole moments of the gallium isotopes 69Ga and 71Ga within the PCNQM model

Markus Pernpointner, Peter Schwerdtfeger

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 86 KB

english, 1998

2

A New Insight into Gold(I)-Catalyzed Hydration of Alkynes: Proton Transfer

Caroline M. Krauter, Prof. Dr. A. Stephen K. Hashmi, Dr. Markus Pernpointner

Journal:

Year:

2010

Language:

english

File:

PDF, 422 KB

english, 2010

3

Accurate electric field gradients for the coinage metal chlorides using the PCNQM method

Markus Pernpointner, Peter Schwerdtfeger, Bernd A. Hess

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 241 KB

english, 2000

4

Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac–Fock package MOLFDIR

M. Pernpointner, L. Visscher, W. A. de Jong, R. Broer

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 219 KB

english, 2000

5

Gold Catalysis: 1,3-Oxazines by Cyclisation of Allene Amides

Prof. Dr. A. Stephen K. Hashmi, Dipl.-Chem. Andreas M. Schuster, Sebastian Litters, Dr. Frank Rominger, Dr. Markus Pernpointner

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 385 KB

english, 2011

6

Calculation of Nuclear Quadrupole Coupling Constants

Peter Schwerdtfeger, Markus Pernpointner, Witold Nazarewicz

Journal:

Year:

2005

File:

PDF, 8 KB

2005

7

ChemInform Abstract: Gold Catalysis: 1,3-Oxazines by Cyclization of Allene Amides.

A. Stephen K. Hashmi, Andreas M. Schuster, Sebastian Litters, Frank Rominger, Markus Pernpointner

Journal:

Year:

2011

File:

PDF, 29 KB

2011

8

Parallelization of four-component calculations. II. Symmetry-driven parallelization of the 4-Spinor CCSD algorithm

Markus Pernpointner, Lucas Visscher

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 96 KB

english, 2003

9

The influence of relativistic effects on the ionization spectra of the alkali iodides

Markus Pernpointner, Stefan Knecht

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 156 KB

english, 2005

10

Relativistic calculation of the SeH2 and TeH2 photoelectron spectra

Markus Pernpointner

Journal:

Chemical Physics

Year:

2006

Language:

english

File:

PDF, 202 KB

english, 2006

11

A fully relativistic study of the and photodetachment spectra

Markus Pernpointner

Journal:

Chemical Physics

Year:

2007

Language:

english

File:

PDF, 356 KB

english, 2007

12

Extension of the PCNQM model for the calculation of electric field gradient tensors in asymmetric molecules. The carbon electric field gradient in CH3CHFCl

Markus Pernpointner, Peter Schwerdtfeger

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 98 KB

english, 2000

13

Nonadditivity and anisotropy of the polarizability of clusters: Relativistic finite-field calculations for the Xe dimer

Bezchastnov, Victor, Pernpointner, Markus, Schmelcher, Peter, Cederbaum, Lorenz

Journal:

Physical Review A

Year:

2010

Language:

english

File:

PDF, 392 KB

english, 2010

14

Interatomic decay of inner-valence ionized states in ArXe clusters: Relativistic approach

Fasshauer, Elke, Pernpointner, Markus, Gokhberg, Kirill

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.25 MB

english, 2013

15

Spin–orbit effects, electronic decay and breakdown phenomena in the photoelectron spectra of iodomethane

Markus Pernpointner, J. Patrick Zobel, Elke Fasshauer, Amar N. Sil

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 574 KB

english, 2012

16

Are β-H-Eliminations or Alkene Insertions Feasible Elementary Steps in Catalytic Cycles Involving Gold(I) Alkyl Species or Gold(I) Hydrides?

Klatt, Günter, Xu, Rong, Pernpointner, Markus, Molinari, Lise, Quang Hung, Tran, Rominger, Frank, Hashmi, A. Stephen K., Köppel, Horst

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 657 KB

english, 2013

17

Ensemble and Single-Molecule Studies on Fluorescence Quenching in Transition Metal Bipyridine-Complexes

Brox, Dominik, Kiel, Alexander, Wörner, Svenja Johanna, Pernpointner, Markus, Comba, Peter, Martin, Bodo, Herten, Dirk-Peter, Sauer, Markus

Journal:

Year:

2013

Language:

english

File:

PDF, 330 KB

english, 2013

18

Gold Phenolate Complexes: Synthesis, Structure, and Reactivity

Ibrahim, Nada, Vilhelmsen, Mie Højer, Pernpointner, Markus, Rominger, Frank, Hashmi, A. Stephen K.

Journal:

Organometallics

Year:

2013

Language:

english

File:

PDF, 1.30 MB

english, 2013

19

Application of the scaled-opposite-spin approximation to algebraic diagrammatic construction schemes of second order

Krauter, Caroline M., Pernpointner, Markus, Dreuw, Andreas

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 522 KB

english, 2013

20

Vibrational—rotational dependence of molecular properties. Electric field gradients for HCl, LiCl, NaCl and KCl

SETH, MICHAEL, PERNPOINTNER, MARKUS, BOWMAKER, GRAHAM A., SCHWERDTFEGER, PETER

Journal:

Molecular Physics

Year:

1999

Language:

english

File:

PDF, 1.19 MB

english, 1999

21

Theoretical insights into the superior activity of gold catalysts and reactions of organogold intermediates with electrophiles

Hashmi, A. Stephen K., Pernpointner, Markus, Hansmann, Max M.

Journal:

Faraday Discussions

Year:

2011

Language:

english

File:

PDF, 183 KB

english, 2011

22

Gold Catalysis: Hydrolysis of Di(alkoxy)carbenium Ion Intermediates as a Sensor for the Electronic Properties of Gold(I) Complexes

Döpp, René, Lothschütz, Christian, Wurm, Thomas, Pernpointner, Markus, Keller, Sascha, Rominger, Frank, Hashmi, A. Stephen K.

Journal:

Organometallics

Year:

2011

Language:

english

File:

PDF, 2.52 MB

english, 2011

23

The nuclear quadrupole moment of [sup 133]Cs: Accurate relativistic coupled cluster calculations for CsF within the point-charge model for nuclear quadrupole moments

Pernpointner, Markus, Schwerdtfeger, Peter, Hess, Bernd A.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 402 KB

english, 1998

24

A Theoretical DFT-Based and Experimental Study of the Transmetalation Step in Au/Pd-Mediated Cross-Coupling Reactions

Hansmann, Max M., Pernpointner, Markus, Döpp, René, Hashmi, A. Stephen K.

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 1.18 MB

english, 2013

25

Relativistic coupled-cluster static dipole polarizabilities of the alkali metals from Li to element 119

Lim, Ivan S., Pernpointner, Markus, Seth, Michael, Laerdahl, Jon K., Schwerdtfeger, Peter, Neogrady, Pavel, Urban, Miroslav

Journal:

Physical Review A

Year:

1999

Language:

english

File:

PDF, 87 KB

english, 1999

26

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

Pernpointner, Markus, Seth, Michael, Schwerdtfeger, Peter

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 429 KB

english, 1998

27

The effect of the Gaunt interaction on the electric field gradient

Pernpointner, M

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2002

Language:

english

File:

PDF, 192 KB

english, 2002

28

Fully Relativistic, Comparative Investigation of Gold and Platinum Alkyne Complexes of Relevance for the Catalysis of Nucleophilic Additions to Alkynes

Pernpointner, Markus, Hashmi, A. Stephen K.

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 1.62 MB

english, 2009

29

The four-component two-particle propagator for the calculation of double-ionization spectra of heavy-element compounds: I. Method

Pernpointner, Markus

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2010

Language:

english

File:

PDF, 302 KB

english, 2010

30

Ultrafast branching in the excited state of coumarin and umbelliferone

Krauter, Caroline M., Möhring, Jens, Buckup, Tiago, Pernpointner, Markus, Motzkus, Marcus

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 4.28 MB

english, 2013

31

A four-component quadratic vibronic coupling approach to the Renner–Teller effect in linear triatomic molecules. The $^2\Pi _\frac{1}{2}$, $^2\Pi _\frac{3}{2}$ manifold of BrCN + and ClCN +

Pernpointner, Markus, Salopiata, Florian

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2013

Language:

english

File:

PDF, 327 KB

english, 2013

32

Nuclear quadrupole moments for [sup 27]Al and [sup 69]Ga derived from four-component molecular coupled cluster calculations

Pernpointner, Markus, Visscher, Lucas

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 312 KB

english, 2001

33

Geometry optimization of triply charged yttrium-doped helium clusters: He[sub n]Y[sup 3+]

Wesendrup, Ralf, Esperenza Moyano, Gloria, Pernpointner, Markus, Schwerdtfeger, Peter

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 500 KB

english, 2002

34

Communication: Electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters

Zobel, J. Patrick, Kryzhevoi, Nikolai V., Pernpointner, Markus

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 414 KB

english, 2014

35

Plasmons in molecules: Microscopic characterization based on orbital transitions and momentum conservation

Krauter, Caroline M., Schirmer, Jochen, Jacob, Christoph R., Pernpointner, Markus, Dreuw, Andreas

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.10 MB

english, 2014

36

Strong configuration interaction in the double ionization spectra of noble gases studied by the relativistic propagator method

Pernpointner, Markus, Zobel, J. Patrick, Kryzhevoi, Nikolai V.

Journal:

Physical Review A

Year:

2012

Language:

english

File:

PDF, 315 KB

english, 2012

37

Electronic structure of isolated PtX[sub 6][sup 2−] (X=F,Cl,Br) dianions

Sommerfeld, Thomas, Feuerbacher, Sven, Pernpointner, Markus, Cederbaum, Lorenz S.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 471 KB

english, 2003

38

Jahn–Teller distortions in the photodetachment spectrum of PtCl[sub 6][sup 2−]: A four-component relativistic study

Pernpointner, Markus, Rapps, Thomas, Cederbaum, Lorenz S.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.99 MB

english, 2009

39

Comparison of ab initio and density functional calculations of electric field gradients: The [sup 57]Fe nuclear quadrupole moment from Mössbauer data

Schwerdtfeger, Peter, Söhnel, Tilo, Pernpointner, Markus, Laerdahl, Jon K., Wagner, Friedrich E.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 492 KB

english, 2001

40

The relativistic polarization propagator for the calculation of electronic excitations in heavy systems

Pernpointner, Markus

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 459 KB

english, 2014

41

dianion by accelerator mass spectrometry and a fully relativistic computation of its photodetachment spectrum

Gnaser, Hubert, Golser, Robin, Pernpointner, Markus, Forstner, Oliver, Kutschera, Walter, Priller, Alfred, Steier, Peter, Wallner, Anton

Journal:

Physical Review A

Year:

2008

Language:

english

File:

PDF, 149 KB

english, 2008

42

Coulomb-stable triply charged diatomic:

Wesendrup, Ralf, Pernpointner, Markus, Schwerdtfeger, Peter

Journal:

Physical Review A

Year:

1999

Language:

english

File:

PDF, 110 KB

english, 1999

43

The one-particle Green’s function method in the Dirac–Hartree–Fock framework. I. Second-order valence ionization energies of Ne through Xe

Pernpointner, M., Trofimov, A. B.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 334 KB

english, 2004

44

The accuracy of current density functionals for the calculation of electric field gradients: A comparison with ab initio methods for HCl and CuCl

Schwerdtfeger, Peter, Pernpointner, Markus, Laerdahl, Jon K.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 334 KB

english, 1999

45

Effect of relativity on the ionization spectra of the xenon fluorides XeF[sub n] (n=2, 4, 6)

Pernpointner, Markus, Cederbaum, Lorenz S.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 591 KB

english, 2005

46

Remarkable interplay of electron correlation and relativity in the photodetachment spectrum of PtCl[sub 6][sup 2−]

Pernpointner, Markus, Breidbach, Jörg, Cederbaum, Lorenz S.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 318 KB

english, 2005

47

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

Pernpointner, M.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 373 KB

english, 2004

48

Electronic structure and UV spectrum of hexachloroplatinate dianions in vacuo

Kaufman, Sydney H., Weber, J. Mathias, Pernpointner, Markus

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.11 MB

english, 2013

49

[Theoretical and Computational Chemistry] Relativistic Electronic Structure Theory - Part 2. Applications Volume 14 || Chapter 5 Accurate determination of electric field gradients for heavy atoms and molecules

Pernpointner, Markus

Year:

2004

Language:

english

File:

PDF, 4.39 MB

english, 2004

50

Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator

Brandt, Sven, Pernpointner, Markus

Journal:

Chemical Physics

Year:

2015

Language:

english

File:

PDF, 704 KB

english, 2015