Wim Klopper: search on Z-Library

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1

Gaussian basis sets and the nuclear cusp problem

Wim Klopper, Werner Kutzelnigg

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1986

Language:

english

File:

PDF, 965 KB

english, 1986

2

Bethe–Salpeter correlation energies of atoms and molecules

Holzer, Christof, Gui, Xin, Harding, Michael E., Kresse, Georg, Helgaker, Trygve, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 569 KB

english, 2018

3

MP2-R12 calculations on the relative stability of carbocations

Klopper, Wim., Kutzelnigg, Werner.

Journal:

Journal of Physical Chemistry

Year:

1990

Language:

english

File:

PDF, 774 KB

english, 1990

4

Basis-set convergence in correlated calculations on Ne, N2, and H2O

Asger Halkier, Trygve Helgaker, Poul Jørgensen, Wim Klopper, Henrik Koch, Jeppe Olsen, Angela K. Wilson

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 203 KB

english, 1998

5

Accuracy assessment of GW starting points for calculating molecular excitation energies using the Bethe-Salpeter formalism

Gui, Xin, Holzer, Christof, Klopper, Wim

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 4.77 MB

english, 2018

6

Electron correlation: The many-body problem at the heart of chemistry

David P. Tew, Wim Klopper, Trygve Helgaker

Journal:

Journal of Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 657 KB

english, 2007

7

A comparison of linear and nonlinear correlation factors for basis set limit Mo̸ller-Plesset second order binding energies and structures of He[sub 2], Be[sub 2], and Ne[sub 2]

Tew, David P., Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 501 KB

english, 2006

8

Accurate computational thermochemistry from explicitly correlated coupled-cluster theory

Wim Klopper, Rafał A. Bachorz, Christof Hättig, David P. Tew

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2010

Language:

english

File:

PDF, 374 KB

english, 2010

9

Substitutional Photoluminescence Modulation in Adducts of a Europium Chelate with a Range of Alkali Metal Cations: A Gas-Phase Study

Greisch, Jean-Francois, Harding, Michael E., Schäfer, Bernhard, Rotter, Martin, Ruben, Mario, Klopper, Wim, Kappes, Manfred M., Schooss, Detlef

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.76 MB

english, 2014

10

Explicitly correlated dispersion and exchange dispersion energies in symmetry-adapted perturbation theory

Kodrycka, Monika, Holzer, Christof, Klopper, Wim, Patkowski, Konrad

Journal:

Journal of Chemical Theory and Computation

Year:

2019

File:

PDF, 1.61 MB

2019

11

The Plakotenins: Biomimetic Diels-Alder Reactions, Total Synthesis, Structural Investigations, and Chemical Biology

Bourcet, Emmanuel, Kaufmann, Larissa, Arzt, Stephanie, Bihlmeier, Angela, Klopper, Wim, Schepers, Ute, Bräse, Stefan

Journal:

Chemistry - A European Journal

Year:

2012

Language:

english

File:

PDF, 921 KB

english, 2012

12

Basis-set convergence of the two-electron Darwin term

Asger Halkier, Trygve Helgaker, Wim Klopper, Jeppe Olsen

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 118 KB

english, 2000

13

A composite ‘density fitting + numerical integration’ approximation for electron-repulsion integrals

Yachmenev, Andrey, Klopper, Wim

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 731 KB

english, 2013

14

Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods

Bischoff, Florian A., Wolfsegger, Sandra, Tew, David P., Klopper, Wim

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 345 KB

english, 2009

15

Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods

Krause, Katharina, Harding, Michael E., Klopper, Wim

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 386 KB

english, 2015

16

Basis-set convergence of the energy in molecular Hartree–Fock calculations

Asger Halkier, Trygve Helgaker, Poul Jørgensen, Wim Klopper, Jeppe Olsen

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 98 KB

english, 1999

17

Strong N−H···π Hydrogen Bonding in Amide−Benzene Interactions

Ottiger, Philipp, Pfaffen, Chantal, Leist, Roman, Leutwyler, Samuel, Bachorz, Rafał A., Klopper, Wim

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 270 KB

english, 2009

18

Basis-set convergence of correlated calculations on water

Helgaker, Trygve, Klopper, Wim, Koch, Henrik, Noga, Jozef

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 417 KB

english, 1997

19

Expanding the Coordination Cage: A Ruthenium(II)−Polypyridine Complex Exhibiting High Quantum Yields under Ambient Conditions

Schramm, Frank, Meded, Velimir, Fliegl, Heike, Fink, Karin, Fuhr, Olaf, Qu, Zhirong, Klopper, Wim, Finn, Stephen, Keyes, Tia E., Ruben, Mario

Journal:

Inorganic Chemistry

Year:

2009

Language:

english

File:

PDF, 1.72 MB

english, 2009

20

The MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: a benchmark study using a newly developed infrastructure for the processing of quantum chemical data

Glöß, Andreas, Brändle, Martin P., Klopper, Wim, Lüthi, Hans P.

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 560 KB

english, 2012

21

Mechanochemistry: The Effect of Dynamics

Smalø, Hans S., Rybkin, Vladimir V., Klopper, Wim, Helgaker, Trygve, Uggerud, Einar

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.61 MB

english, 2014

22

Accurate non-covalent interactions with basis-set corrections from interference-corrected perturbation theory: comparison with the S22B database

Vogiatzis, Konstantinos D., Klopper, Wim

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 296 KB

english, 2013

23

Werner Kutzelnigg â full of ideas

Staemmler, Volker, Klopper, Wim

Journal:

Molecular Physics

Year:

2020

File:

PDF, 1.27 MB

2020

24

Electron correlation, molecular properties and relativity – A tribute to Werner Kutzelnigg

Christoph van Wüllen, Wim Klopper, Debashis Mukherjee

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 132 KB

english, 2009

25

Perspective on “Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium”

Trygve Helgaker, Wim Klopper

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2000

Language:

english

File:

PDF, 58 KB

english, 2000

26

Systematic construction of complementary auxiliary basis sets from and for atomic natural orbitals

Harding, Michael E., Klopper, Wim

Journal:

Molecular Physics

Year:

2013

Language:

english

File:

PDF, 312 KB

english, 2013

27

Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory

Wim Klopper, Branko Ruscic, David P. Tew, Florian A. Bischoff, Sandra Wolfsegger

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 278 KB

english, 2009

28

Parity-violating interaction in H2O2 calculated from density-functional theory

Alf C. Hennum, Trygve Helgaker, Wim Klopper

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 165 KB

english, 2002

29

Efficient evaluation of one-center three-electron Gaussian integrals

Peter Wind, Trygve Helgaker, Wim Klopper

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2001

Language:

english

File:

PDF, 134 KB

english, 2001

30

A universal explicit electron correlation correction applied to Mukherjee’s multi-reference perturbation theory

Robin Haunschild, Shuneng Mao, Debashis Mukherjee, Wim Klopper

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 568 KB

english, 2012

31

[{Fe(CO)3}4{SnI}6I4]2−: The First Bimetallic Adamantane-Like Cluster

Dr. Silke Wolf, Dipl.-Chem. Florian Winter, Prof. Dr. Rainer Pöttgen, Dipl.-Chem. Nils Middendorf, Prof. Dr. Wim Klopper, Prof. Dr. Claus Feldmann

Journal:

Chemistry - A European Journal

Year:

2012

Language:

english

File:

PDF, 991 KB

english, 2012

32

Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods

Kerkines, Ioannis S. K., Petsalakis, Ioannis D., Theodorakopoulos, Giannoula, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 708 KB

english, 2009

33

Origin of the Argon Nanocoating Shift in the OH Stretching Fundamental of n -Propanol: A Combined Experimental and Quantum Chemical Study

Lee, Juhyon J., Höfener, Sebastian, Klopper, Wim, Wassermann, Tobias N., Suhm, Martin A.

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 1.19 MB

english, 2009

34

The spin coupling in the diiron complex [Fe2(hpdta)(H2O)3Cl]

H?bner, Olaf, Fink, Karin, Klopper, Wim

Journal:

Physical Chemistry Chemical Physics

Year:

2007

Language:

english

File:

PDF, 692 KB

english, 2007

35

Anatomy of relativistic energy corrections in light molecular systems

TARCZAY, GYÖRGY, CSÁSZÁR, ATTILA G., KLOPPER, WIM, QUINEY, HARRY M.

Journal:

Molecular Physics

Year:

2001

Language:

english

File:

PDF, 2.20 MB

english, 2001

36

Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation

Krause, Katharina, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 108 KB

english, 2013

37

Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes

Frey, Jann A., Holzer, Christof, Klopper, Wim, Leutwyler, Samuel

Journal:

Chemical Reviews

Year:

2016

Language:

english

File:

PDF, 2.56 MB

english, 2016

38

A Boron-Fluorinated Tris(pyrazolyl)borate Ligand ( F Tp) and Its Mono- and Dinuclear Copper Complexes [Cu( F Tp) 2 ] and [Cu 2 ( F Tp*) 2 ]: Synthesis, Structures, and DFT Calculations

Augenstein, Timo, Dorner, Franziska, Reiter, Kevin, Wagner, Hanna E., Garnier, Delphine, Klopper, Wim, Breher, Frank

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 873 KB

english, 2016

39

Non-IPR C60 solids

Löffler, Daniel, Bajales, Noelia, Cudaj, Marcus, Weis, Patrick, Lebedkin, Sergei, Bihlmeier, Angela, Tew, David P., Klopper, Wim, Böttcher, Artur, Kappes, Manfred M.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.01 MB

english, 2009

40

Hydrogen abstraction from biphenyl, acenaphthylene, naphthalene and phenanthrene by atomic hydrogen and methyl radical: DFT and G3(MP2)-RAD data

Yannick Carissan, Wim Klopper

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 242 KB

english, 2010

41

Ab initio calculation of proton barrier and binding energy of the (H2O)OH− complex

Claire C.M Samson, Wim Klopper

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 120 KB

english, 2002

42

CID and CEPA calculations with linear r12 terms

Wim Klopper, Robert Röhse, Werner Kutzelnigg

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 536 KB

english, 1991

43

Highly accurate coupled-cluster singlet and triplet pair energies from explicitly correlated calculations in comparison with extrapolation techniques

Journal:

Molecular Physics

Year:

2001

Language:

english

File:

PDF, 1.86 MB

english, 2001

44

Basis set convergence of the interaction energy of hydrogen-bonded complexes

Halkier, Asger, Klopper, Wim, Helgaker, Trygve, Jo̸rgensen, Poul, Taylor, Peter R.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 403 KB

english, 1999

45

The accuracy of atomization energies from explicitly correlated coupled-cluster calculations

Noga, Jozef, Valiron, Pierre, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 329 KB

english, 2001

46

Explicitly correlated coupled cluster calculations of the dissociation energies and barriers to concerted hydrogen exchange of (HF)n oligomers (n=2,3,4,5)

KLOPPER, WIM, QUACK, MARTIN, SUHM, MARTIN A.

Journal:

Molecular Physics

Year:

1998

Language:

english

File:

PDF, 323 KB

english, 1998

47

Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. II. Second-order Mo̸ller–Plesset (MP2-R12) calculations on closed-shell atoms

Termath, Volker, Klopper, Wim, Kutzelnigg, Werner

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 1.46 MB

english, 1991

48

Explicitly correlated ring-coupled-cluster-doubles theory

Hehn, Anna-Sophia, Tew, David P., Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.01 MB

english, 2015

49

Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems

Hehn, Anna-Sophia, Holzer, Christof, Klopper, Wim

Journal:

Chemical Physics

Year:

2016

Language:

english

File:

PDF, 478 KB

english, 2016

50

Natural transition orbitals for the calculation of correlation and excitation energies

Höfener, Sebastian, Klopper, Wim

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 406 KB

english, 2017

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