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1

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

2

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

3

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

4

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

5

LOCATION CHOICES OF THE CREATIVE CLASS: DOES TOLERANCE MAKE A DIFFERENCE?

HAISCH, TINA, KLÖPPER, CHRISTOF

Journal:

Journal of Urban Affairs

Year:

2015

Language:

english

File:

PDF, 2.19 MB

english, 2015

6

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

7

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

8

Inclusion of the (T) triples correction into the linear-r12 corrected coupled-cluster model CCSD(R12)

Heike Fliegl, Christof Hättig, Wim Klopper

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 165 KB

english, 2006

9

Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn

Arnim Hellweg, Christof Hättig, Sebastian Höfener, Wim Klopper

Journal:

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

Year:

2007

Language:

english

File:

PDF, 268 KB

english, 2007

10

Explicitly Correlated Electrons in Molecules

Hättig, Christof, Klopper, Wim, Köhn, Andreas, Tew, David P.

Journal:

Chemical Reviews

Year:

2012

Language:

english

File:

PDF, 2.78 MB

english, 2012

11

GW quasiparticle energies of atoms in strong magnetic fields

Holzer, Christof, Teale, Andrew M., Hampe, Florian, Stopkowicz, Stella, Helgaker, Trygve, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.22 MB

english, 2019

12

The MP2-F12 method in the TURBOMOLE program package

Rafał A. Bachorz, Florian A. Bischoff, Andreas Glöß, Christof Hättig, Sebastian Höfener, Wim Klopper, David P. Tew

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 291 KB

english, 2011

13

Communication: A hybrid Bethe–Salpeter/time-dependent density-functional-theory approach for excitation energies

Holzer, Christof, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 537 KB

english, 2018

14

A diagonal orbital-invariant explicitly-correlated coupled-cluster method

David P. Tew, Wim Klopper, Christof Hättig

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 302 KB

english, 2008

15

Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe–Salpeter equation

Holzer, Christof, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 608 KB

english, 2017

16

[IEEE 2008 8th International Conference on Hybrid Intelligent Systems (HIS) - Barcelona, Spain (2008.09.10-2008.09.12)] 2008 Eighth International Conference on Hybrid Intelligent Systems - Combining Distributed Matchmaking and Clustering to Prune the Solution Space in Distributed Optimization Problems - Demonstrated in the RailCab System

Dürksen, Dietrich, Klöpper, Benjamin, Ruth, Daniel, Thonemann, Christof, Dangelmaier, Wilhelm

Year:

2008

Language:

english

File:

PDF, 206 KB

english, 2008

17

Turbomole

Furche, Filipp, Ahlrichs, Reinhart, Hättig, Christof, Klopper, Wim, Sierka, Marek, Weigend, Florian

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2014

Language:

english

File:

PDF, 846 KB

english, 2014

18

Accurate Coupled Cluster Calculations of the Reaction Barrier Heights of Two CH 3• + CH 4 Reactions †

Klopper, Wim, Bachorz, Rafał A., Tew, David P., Aguilera-Iparraguirre, Jorge, Carissan, Yannick, Hättig, Christof

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 832 KB

english, 2009

19

Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3

Ho̸st, Stinne, Jo̸rgensen, Poul, Köhn, Andreas, Pawłowski, Filip, Klopper, Wim, Hättig, Christof

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 380 KB

english, 2005

20

Excited state vibrational coherence in a binuclear metal adduct: wave packet phase dependant molecular fragmentation under variation of ligand size

Kruppa, Sebastian Volker, Bäppler, Florian, Holzer, Christof, Dietrich, Fabian, Diller, Rolf, Klopper, Wim, Riehn, Christoph, Cerullo, G., Ogilvie, J., Kärtner, F., Khalil, M., Li, R.

Journal:

EPJ Web of Conferences

Year:

2019

Language:

english

File:

PDF, 1.36 MB

english, 2019

21

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

Language:

english

File:

PDF, 1.61 MB

english, 2019

22

Erratum: “Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe–Salpeter equation” [J. Chem. Phys. 147, 181101 (2017)]

Holzer, Christof, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 330 KB

english, 2018

23

The structure of diphenyl ether-methanol in the electronically excited and ionic ground states: A combined IR/UV spectroscopic and theoretical study

Bernhard, Dominic, Holzer, Christof, Dietrich, Fabian, Stamm, Anke, Klopper, Wim, Gerhards, Markus

Journal:

Year:

2017

Language:

english

File:

PDF, 4.23 MB

english, 2017

24

Erratum: “ GW quasiparticle energies of atoms in strong magnetic fields” [J. Chem. Phys. 150, 214112 (2019)]

Holzer, Christof, Teale, Andrew M., Hampe, Florian, Stopkowicz, Stella, Helgaker, Trygve, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.20 MB

english, 2019

25

Synthesis of New DonorâSubstituted Biphenyls: Preâligands for Highly Luminescent (C^C^D) Gold(III) Pincer Complexes

Feuerstein, Wolfram, Holzer, Christof, Gui, Xin, Neumeier, Lilli, Klopper, Wim, Breher, Frank

Journal:

Chemistry (Weinheim an der Bergstrasse, Germany)

Year:

2020

File:

PDF, 1.59 MB

2020

26

Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations

Holzer, Christof, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 1.38 MB

2019

27

Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level

Höfener, Sebastian, Hättig, Christof, Klopper, Wim

Journal:

Zeitschrift für Physikalische Chemie

Year:

2010

Language:

english

File:

PDF, 419 KB

english, 2010

28

Vibrational Coherence Controls Molecular Fragmentation: Ultrafast Photodynamics of the [Ag 2 Cl] + Scaffold

Kruppa, Sebastian Volker, Bäppler, Florian, Holzer, Christof, Klopper, Wim, Diller, Rolf Matthias, Riehn, Christoph

Journal:

The Journal of Physical Chemistry Letters

Year:

2018

Language:

english

File:

PDF, 1.84 MB

english, 2018

29

Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations

Holzer, Christof, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.38 MB

english, 2019

30

Quintuple-? quality coupled-cluster correlation energies with triple-? basis sets

Tew, David P., Klopper, Wim, Neiss, Christian, H?ttig, Christof

Journal:

Physical Chemistry Chemical Physics

Year:

2007

Language:

english

File:

PDF, 689 KB

english, 2007

31

Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne

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

Journal:

Physical Review A

Year:

2010

Language:

english

File:

PDF, 123 KB

english, 2010

32

Quasi-relativistic two-component computations of intermolecular dispersion energies

Holzer, Christof, Klopper, Wim

Journal:

Molecular Physics

Year:

2017

Language:

english

File:

PDF, 668 KB

english, 2017

33

Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex

Maity, Surajit, Knochenmuss, Richard, Holzer, Christof, Féraud, Géraldine, Frey, Jann, Klopper, Wim, Leutwyler, Samuel

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.09 MB

english, 2016

34

Extensions of r[sub 12] corrections to CC2-R12 for excited states

Neiss, Christian, Hättig, Christof, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 129 KB

english, 2006

35

Coupled-cluster theory with simplified linear-r[sub 12] corrections: The CCSD(R12) model

Fliegl, Heike, Klopper, Wim, Hättig, Christof

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 408 KB

english, 2005

36

Comment on Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets by D. P. Tew, W. Klopper, C. Neiss and C. Hättig, Phys. Chem. Chem. Phys., 2007, 9, 1921 [erratum]

Tew, David P., Klopper, Wim, Neiss, Christian, Hättig, Christof

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 487 KB

english, 2008

37

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

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

Journal:

Year:

2016

File:

PDF, 16 KB

2016

38

Correction to 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:

2020

File:

PDF, 1.15 MB

2020

39

Coupled-cluster response theory with linear-r[sub 12] corrections: The CC2-R12 model for excitation energies

Fliegl, Heike, Hättig, Christof, Klopper, Wim

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 161 KB

english, 2006

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