Works by Klopper, Wim

Results: 96

Growing Graphene Sheets from Reactions with Methyl Radicals: A Quantum Chemical Study.

Published in:

ChemPhysChem, 2006, v. 7, n. 8, p. 1770, doi. 10.1002/cphc.200600171

By:

Yannick Carissan;
Wim Klopper

Publication type:

Article

Density Functional Study of Methyl Chemisorption on Polycyclic Aromatic Hydrocarbons.

Published in:

ChemPhysChem, 2006, v. 7, n. 6, p. 1311, doi. 10.1002/cphc.200500673

By:

Barbara V. Unterreiner;
Yannick Carissan;
Wim Klopper

Publication type:

Article

DFT Study of Fullerene DimersFullerene Cn—Cn Dimers (n=50 to 60).

Published in:

ChemPhysChem, 2005, v. 6, n. 12, p. 2625, doi. 10.1002/cphc.200500285

By:

Angela Bihlmeier;
Claire C. M. Samson;
Wim Klopper

Publication type:

Article

Accurate Quantum-Chemical Prediction of Enthalpies of Formation of Small Molecules in the Gas Phase.

Published in:

ChemPhysChem, 2003, v. 4, n. 1, p. 32, doi. 10.1002/cphc.200390006

By:

Klopper, Wim;
Noga, Jozef

Publication type:

Article

Cover Feature: Dual Role of a Novel Heteroleptic Cu(I) Complex in Visible‐Light‐Driven CO2 Reduction (Chem. Eur. J. 44/2024)

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202400765

By:

Bruschi, Cecilia;
Gui, Xin;
Rauthe, Pascal;
Fuhr, Olaf;
Unterreiner, Andreas‐Neil;
Klopper, Wim;
Bizzarri, Claudia

Publication type:

Article

Cover Feature: Dual Role of a Novel Heteroleptic Cu(I) Complex in Visible‐Light‐Driven CO2 Reduction (Chem. Eur. J. 44/2024).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202400765

By:

Bruschi, Cecilia;
Gui, Xin;
Rauthe, Pascal;
Fuhr, Olaf;
Unterreiner, Andreas‐Neil;
Klopper, Wim;
Bizzarri, Claudia

Publication type:

Article

Dual Role of a Novel Heteroleptic Cu(I) Complex in Visible‐Light‐Driven CO2 Reduction.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202400765

By:

Bruschi, Cecilia;
Gui, Xin;
Rauthe, Pascal;
Fuhr, Olaf;
Unterreiner, Andreas‐Neil;
Klopper, Wim;
Bizzarri, Claudia

Publication type:

Article

Impact of Heterocycle Annulation on NIR Absorbance in Quinoid Thioacene Derivatives.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 23, p. 1, doi. 10.1002/chem.202200478

By:

Hou, Peng;
Peschtrich, Sebastian;
Huber, Nils;
Feuerstein, Wolfram;
Bihlmeier, Angela;
Krummenacher, Ivo;
Schoch, Roland;
Klopper, Wim;
Breher, Frank;
Paradies, Jan

Publication type:

Article

Cover Feature: Impact of Heterocycle Annulation on NIR Absorbance in Quinoid Thioacene Derivatives (Chem. Eur. J. 23/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 23, p. 1, doi. 10.1002/chem.202200982

By:

Hou, Peng;
Peschtrich, Sebastian;
Huber, Nils;
Feuerstein, Wolfram;
Bihlmeier, Angela;
Krummenacher, Ivo;
Schoch, Roland;
Klopper, Wim;
Breher, Frank;
Paradies, Jan

Publication type:

Article

Switchable Open-Cage Fullerene for Water Encapsulation.

Published in:

Angewandte Chemie, 2010, v. 122, n. 51, p. 10131, doi. 10.1002/ange.201004879

By:

Zhang, Qianyan;
Pankewitz, Tobias;
Liu, Shuming;
Klopper, Wim;
Gan, Liangbing

Publication type:

Article

Spaltung der N2-Dreifachbindung durch Ti2: ein Weg zu molekularen Materialien für die N2-Aktivierung?H.-J.H. dankt für finanzielle Unterstützung durch die DFG und den DAAD (PROCOPE-Stipendium). W.K. dankt für die...

Published in:

Angewandte Chemie, 2006, v. 118, n. 17, p. 2865, doi. 10.1002/ange.200503709

By:

Hans-Jörg Himmel;
Olaf Hübner;
Wim Klopper;
Laurent Manceron

Publication type:

Article

[GeRu6(CO)18HI]: A Germanium‐Centered Ruthenium Carbonyl Cluster with Aromatic Ring Current.

Published in:

Advanced Science, 2024, v. 11, n. 21, p. 1, doi. 10.1002/advs.202309043

By:

Wolf, Silke;
Köppe, Ralf;
Treptow, Jens;
Feuerstein, Wolfram;
Wenzel, Jonas;
Breher, Frank;
Roesky, Peter W.;
Weigend, Florian;
Klopper, Wim;
Feldmann, Claus

Publication type:

Article

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

Published in:

Molecular Physics, 2015, v. 113, n. 13/14, p. 1952, doi. 10.1080/00268976.2015.1025113

By:

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

Publication type:

Article

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

Published in:

Molecular Physics, 2013, v. 111, n. 16/17, p. 2585, doi. 10.1080/00268976.2013.829926

By:

Harding, Michael E.;
Klopper, Wim

Publication type:

Article

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

Published in:

Molecular Physics, 2013, v. 111, n. 14/15, p. 2299, doi. 10.1080/00268976.2013.805888

By:

Vogiatzis, Konstantinos D.;
Klopper, Wim

Publication type:

Article

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

Published in:

Molecular Physics, 2013, v. 111, n. 9-11, p. 1129, doi. 10.1080/00268976.2013.800265

By:

Yachmenev, Andrey;
Klopper, Wim

Publication type:

Article

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.

Published in:

Molecular Physics, 2012, v. 110, n. 19/20, p. 2523, doi. 10.1080/00268976.2012.708793

By:

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

Publication type:

Article

Analytical nuclear gradients of the explicitly correlated Møller-Plesset second-order energy.

Published in:

Molecular Physics, 2010, v. 108, n. 13, p. 1783, doi. 10.1080/00268976.2010.490795

By:

Höfener, Sebastian;
Klopper, Wim

Publication type:

Article

Open-shell explicitly correlated F12 methods.

Published in:

Molecular Physics, 2010, v. 108, n. 3/4, p. 315, doi. 10.1080/00268970903449388

By:

Tew, David P.;
Klopper, Wim

Publication type:

Article

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

Published in:

Molecular Physics, 2009, v. 107, n. 8-12, p. 963, doi. 10.1080/00268970802708942

By:

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

Publication type:

Article

Quantitative quantum chemistry.

Published in:

Molecular Physics, 2008, v. 106, n. 16-18, p. 2107, doi. 10.1080/00268970802258591

By:

Helgaker, Trygve;
Klopper, Wim;
Tew, David P.

Publication type:

Article

Anharmonic force fields and thermodynamic functions using density functional theory.

Published in:

Molecular Physics, 2005, v. 103, n. 6-8, p. 863, doi. 10.1080/00268970512331339369

By:

Boese, A. Daniel;
Klopper, Wim;
Martin, Jan M. L.

Publication type:

Article

Benchmarking ethylene and ethane: second-order Møller-Plesset pair energies for localized molecular orbitals.

Published in:

Molecular Physics, 2004, v. 102, n. 23/24, p. 2499, doi. 10.1080/00268970412331292894

By:

Samson, Claire C.M.;
Klopper, Wim

Publication type:

Article

Anatomy of relativistic energy corrections in light molecular systems.

Published in:

Molecular Physics, 2001, v. 99, n. 21, p. 1769, doi. 10.1080/00268970110073907

By:

Tarczay, György;
Császár, Attila G.;
Klopper, Wim;
Quiney, Harry M.

Publication type:

Article

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

Published in:

Molecular Physics, 2001, v. 99, n. 6, p. 481, doi. 10.1080/00268970010017315

By:

Klopper, Wim

Publication type:

Article

Bright Luminescence in Three Phases—A Combined Synthetic, Spectroscopic and Theoretical Approach.

Published in:

Angewandte Chemie International Edition, 2021, v. 60, n. 43, p. 23365, doi. 10.1002/anie.202110043

By:

Dahlen, Milena;
Hollesen, Eike H.;
Kehry, Max;
Gamer, Michael T.;
Lebedkin, Sergei;
Schooss, Detlef;
Kappes, Manfred M.;
Klopper, Wim;
Roesky, Peter W.

Publication type:

Article

Single and Multiple Additions of Dibenzoylmethane onto Buckminsterfullerene (Eur. J. Org. Chem. 35/2013).

Published in:

European Journal of Organic Chemistry, 2013, v. 2013, n. 35, p. n/a, doi. 10.1002/ejoc.201390100

By:

Giovannitti, Alexander;
Seifermann, Stefan M.;
Bihlmeier, Angela;
Muller, Thierry;
Topic, Filip;
Rissanen, Kari;
Nieger, Martin;
Klopper, Wim;
Bräse, Stefan

Publication type:

Article

Single and Multiple Additions of Dibenzoylmethane onto Buckminsterfullerene.

Published in:

European Journal of Organic Chemistry, 2013, v. 2013, n. 35, p. 7907, doi. 10.1002/ejoc.201301146

By:

Giovannitti, Alexander;
Seifermann, Stefan M.;
Bihlmeier, Angela;
Muller, Thierry;
Topic, Filip;
Rissanen, Kari;
Nieger, Martin;
Klopper, Wim;
Bräse, Stefan

Publication type:

Article

A Dinuclear Gold(I) Bis(Carbene) Complex Based on a Ditopic Cyclic (Aryl)(Amino)Carbene Framework.

Published in:

Zeitschrift für Anorganische und Allgemeine Chemie, 2016, v. 642, n. 22, p. 1320, doi. 10.1002/zaac.201600346

By:

Deck, Eva;
Reiter, Kevin;
Klopper, Wim;
Breher, Frank

Publication type:

Article

R12 methods in explicitly correlated molecular electronic structure theory.

Published in:

International Reviews in Physical Chemistry, 2006, v. 25, n. 3, p. 427, doi. 10.1080/01442350600799921

By:

Klopper, Wim;
Manby, Frederick R.;
Ten-No, Seiichiro;
Valeev, Edward F.

Publication type:

Article

[2.2]Paracyclophanediyldiphosphane Complexes of Gold.

Published in:

European Journal of Inorganic Chemistry, 2012, v. 2012, n. 31, p. 5033, doi. 10.1002/ejic.201200751

By:

Sarcher, Christian;
Lühl, Anja;
Falk, Florian C.;
Lebedkin, Sergei;
Kühn, Michael;
Wang, Cong;
Paradies, Jan;
Kappes, Manfred M.;
Klopper, Wim;
Roesky, Peter W.

Publication type:

Article

Computation of Electromagnetic Properties of Molecular Ensembles.

Published in:

ChemPhysChem, 2020, v. 21, n. 9, p. 878, doi. 10.1002/cphc.202000072

By:

Fernandez‐Corbaton, Ivan;
Beutel, Dominik;
Rockstuhl, Carsten;
Pausch, Ansgar;
Klopper, Wim

Publication type:

Article

The Structure of Diphenyl Ether-Methanol in the Electronically Excited and Ionic Ground States: A Combined IR/UV Spectroscopic and Theoretical Study.

Published in:

ChemPhysChem, 2017, v. 18, n. 24, p. 3634, doi. 10.1002/cphc.201700722

By:

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

Publication type:

Article

Cover Feature: Computational Study of the Molecular Structure and Hydrogen Bonding in the Hamilton Wedge/Cyanuric Acid Binding Motif (ChemPhysChem 23/2017).

Published in:

ChemPhysChem, 2017, v. 18, n. 23, p. 3287, doi. 10.1002/cphc.201701259

By:

Limacher, Peter A.;
Klopper, Wim

Publication type:

Article

Computational Study of the Molecular Structure and Hydrogen Bonding in the Hamilton Wedge/Cyanuric Acid Binding Motif.

Published in:

ChemPhysChem, 2017, v. 18, n. 23, p. 3352, doi. 10.1002/cphc.201700767

By:

Limacher, Peter A.;
Klopper, Wim

Publication type:

Article

Photophysical Properties of Benzoylgermane and para-Substituted Derivatives: Substituent Effects on Electronic Transitions.

Published in:

ChemPhysChem, 2016, v. 17, n. 21, p. 3460, doi. 10.1002/cphc.201600712

By:

Feuerstein, Wolfram;
Höfener, Sebastian;
Klopper, Wim;
Lamparth, Iris;
Moszner, Norbert;
Barner‐Kowollik, Christopher;
Unterreiner, Andreas‐N.

Publication type:

Article

Back Cover: Differential Many-Body Cooperativity in Electronic Spectra of Oligonuclear Transition-Metal Complexes (ChemPhysChem 1/2016).

Published in:

ChemPhysChem, 2016, v. 17, n. 1, p. 191, doi. 10.1002/cphc.201501147

By:

Chmela, Jiří;
Harding, Michael E.;
Matioszek, Dimitri;
Anson, Christopher E.;
Breher, Frank;
Klopper, Wim

Publication type:

Article

Differential Many-Body Cooperativity in Electronic Spectra of Oligonuclear Transition-Metal Complexes.

Published in:

ChemPhysChem, 2016, v. 17, n. 1, p. 37, doi. 10.1002/cphc.201500626

By:

Chmela, Jiří;
Harding, Michael E.;
Matioszek, Dimitri;
Anson, Christopher E.;
Breher, Frank;
Klopper, Wim

Publication type:

Article

Benchmarking the Lithium-Thiophene Complex.

Published in:

ChemPhysChem, 2013, v. 14, n. 4, p. 708, doi. 10.1002/cphc.201200834

By:

Harding, Michael E.;
Klopper, Wim

Publication type:

Article

Magnetic Properties of Paddlewheels and Trinuclear Clusters with Exposed Metal Sites.

Published in:

ChemPhysChem, 2011, v. 12, n. 17, p. 3307, doi. 10.1002/cphc.201100559

By:

Vogiatzis, Konstantinos D.;
Klopper, Wim;
Mavrandonakis, Andreas;
Fink, Karin

Publication type:

Article

Ab initio Study of the Interactions between CO2 and N-Containing Organic Heterocycles.

Published in:

ChemPhysChem, 2009, v. 10, n. 2, p. 374, doi. 10.1002/cphc.200800583

By:

Vogiatzis, Konstantinos D.;
Mavrandonakis, Andreas;
Klopper, Wim;
Froudakis, George E.

Publication type:

Article

Turbomole.

Published in:

WIREs: Computational Molecular Science, 2014, v. 4, n. 2, p. 91, doi. 10.1002/wcms.1162

By:

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

Publication type:

Article

Synthesis and Properties of para-Substituted NCN-Pincer Palladium and Platinum Complexes.

Published in:

Chemistry - A European Journal, 2004, v. 10, n. 6, p. 1331, doi. 10.1002/chem.200305336

By:

Martijn Q. Slagt;
Gema Rodríguez;
Michiel M. P. Grutters;
Robertus J. M. Klein Gebbink;
Wim Klopper;
Leonardus W. Jenneskens;
Martin Lutz;
Anthony L. Spek;
Gerard van Koten

Publication type:

Article

Switchable Open-Cage Fullerene for Water Encapsulation.

Published in:

Angewandte Chemie International Edition, 2010, v. 49, n. 51, p. 9935, doi. 10.1002/anie.201004879

By:

Zhang, Qianyan;
Pankewitz, Tobias;
Liu, Shuming;
Klopper, Wim;
Gan, Liangbing

Publication type:

Article

Snapshots of the AlAl σ-Bond Formation Starting from {AlR.

Published in:

Angewandte Chemie International Edition, 2009, v. 48, n. 52, p. 9773, doi. 10.1002/anie.200990260

By:

Henke, Patrick;
Pankewitz, Tobias;
Klopper, Wim;
Breher, Frank;
Schnöckel, Hansgeorg

Publication type:

Article

Snapshots of the AlAl σ-Bond Formation Starting from {AlR.

Published in:

Angewandte Chemie International Edition, 2009, v. 48, n. 43, p. 8141, doi. 10.1002/anie.200901754

By:

Henke, Patrick;
Pankewitz, Tobias;
Klopper, Wim;
Breher, Frank;
Schnöckel, Hansgeorg

Publication type:

Article

Inside Cover: Snapshots of the AlAl σ-Bond Formation Starting from {AlR.

Published in:

Angewandte Chemie International Edition, 2009, v. 48, n. 43, p. 7942, doi. 10.1002/anie.200904023

By:

Henke, Patrick;
Pankewitz, Tobias;
Klopper, Wim;
Breher, Frank;
Schnöckel, Hansgeorg

Publication type:

Article

Pentagerma[1.1.1]propellane: A Combined Experimental and Quantum Chemical Study on the Nature of the Interactions between the Bridgehead Atoms.

Published in:

Angewandte Chemie International Edition, 2009, v. 48, n. 12, p. 2070, doi. 10.1002/anie.200990057

By:

Nied, Dominik;
Klopper, Wim;
Breher, Frank

Publication type:

Article

Pentagerma[1.1.1]propellane: A Combined Experimental and Quantum Chemical Study on the Nature of the Interactions between the Bridgehead Atoms.

Published in:

Angewandte Chemie International Edition, 2009, v. 48, n. 8, p. 1411, doi. 10.1002/anie.200805289

By:

Nied, Dominik;
Klopper, Wim;
Breher, Frank

Publication type:

Article

Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1446-0

By:

Vogiatzis, Konstantinos;
Haunschild, Robin;
Klopper, Wim

Publication type:

Article