Works matching AU Klopper, Wim
Results: 95
Performance of density-functional-theory and random-phase-approximation methods on the study of transition-metal clusters: the Ta<sub>n</sub> clusters as an example.
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- Molecular Physics, 2025, v. 123, n. 3, p. 1, doi. 10.1080/00268976.2024.2368719
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- Article
Growing Graphene Sheets from Reactions with Methyl Radicals: A Quantum Chemical Study.
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- ChemPhysChem, 2006, v. 7, n. 8, p. 1770, doi. 10.1002/cphc.200600171
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- Article
Density Functional Study of Methyl Chemisorption on Polycyclic Aromatic Hydrocarbons.
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- ChemPhysChem, 2006, v. 7, n. 6, p. 1311, doi. 10.1002/cphc.200500673
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- Article
DFT Study of Fullerene DimersFullerene Cn—Cn Dimers (n=50 to 60).
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- ChemPhysChem, 2005, v. 6, n. 12, p. 2625, doi. 10.1002/cphc.200500285
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Accurate Quantum-Chemical Prediction of Enthalpies of Formation of Small Molecules in the Gas Phase.
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- ChemPhysChem, 2003, v. 4, n. 1, p. 32, doi. 10.1002/cphc.200390006
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- Article
Cover Feature: Dual Role of a Novel Heteroleptic Cu(I) Complex in Visible‐Light‐Driven CO<sub>2</sub> Reduction (Chem. Eur. J. 44/2024).
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- Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202400765
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- Article
Cover Feature: Dual Role of a Novel Heteroleptic Cu(I) Complex in Visible‐Light‐Driven CO<sub>2</sub> Reduction (Chem. Eur. J. 44/2024)
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- Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202400765
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- Article
Dual Role of a Novel Heteroleptic Cu(I) Complex in Visible‐Light‐Driven CO<sub>2</sub> Reduction.
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- Chemistry - A European Journal, 2024, v. 30, n. 44, p. 1, doi. 10.1002/chem.202400765
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- Article
Cover Feature: Impact of Heterocycle Annulation on NIR Absorbance in Quinoid Thioacene Derivatives (Chem. Eur. J. 23/2022).
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- Chemistry - A European Journal, 2022, v. 28, n. 23, p. 1, doi. 10.1002/chem.202200982
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- Article
Impact of Heterocycle Annulation on NIR Absorbance in Quinoid Thioacene Derivatives.
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- Chemistry - A European Journal, 2022, v. 28, n. 23, p. 1, doi. 10.1002/chem.202200478
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- Article
Bright Luminescence in Three Phases—A Combined Synthetic, Spectroscopic and Theoretical Approach.
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- Angewandte Chemie, 2021, v. 133, n. 43, p. 23553, doi. 10.1002/ange.202110043
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- Article
Effects of rotational conformation on electronic properties of 4,4′-bis(carbazol-9-yl)biphenyl (CBP): the single-molecule picture and beyond.
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- Molecular Physics, 2021, v. 119, n. 8, p. 1, doi. 10.1080/00268976.2021.1876936
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- Article
Quasirelativistic two-component core excitations and polarisabilities from a damped-response formulation of the Bethe–Salpeter equation.
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- Molecular Physics, 2020, v. 118, n. 21/22, p. 1, doi. 10.1080/00268976.2020.1755064
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- Article
Werner Kutzelnigg – full of ideas.
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- Molecular Physics, 2020, v. 118, n. 21/22, p. 1, doi. 10.1080/00268976.2020.1749954
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Efficient evaluation of three-centre two-electron integrals over London orbitals.
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- Molecular Physics, 2020, v. 118, n. 21/22, p. 1, doi. 10.1080/00268976.2020.1736675
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Quasi-relativistic two-component computations of intermolecular dispersion energies.
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- Molecular Physics, 2017, v. 115, n. 21/22, p. 2775, doi. 10.1080/00268976.2017.1317861
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Coupled-cluster reference values for the GW27 and GW100 test sets for the assessment of GW methods.
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- Molecular Physics, 2015, v. 113, n. 13/14, p. 1952, doi. 10.1080/00268976.2015.1025113
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- Article
Systematic construction of complementary auxiliary basis sets from and for atomic natural orbitals.
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- Molecular Physics, 2013, v. 111, n. 16/17, p. 2585, doi. 10.1080/00268976.2013.829926
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- Article
Accurate non-covalent interactions with basis-set corrections from interference-corrected perturbation theory: comparison with the S22B database.
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- Molecular Physics, 2013, v. 111, n. 14/15, p. 2299, doi. 10.1080/00268976.2013.805888
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A composite ‘density fitting + numerical integration’ approximation for electron-repulsion integrals.
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- Molecular Physics, 2013, v. 111, n. 9-11, p. 1129, doi. 10.1080/00268976.2013.800265
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- 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.
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- Molecular Physics, 2012, v. 110, n. 19/20, p. 2523, doi. 10.1080/00268976.2012.708793
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Computation of Electromagnetic Properties of Molecular Ensembles.
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- ChemPhysChem, 2020, v. 21, n. 9, p. 878, doi. 10.1002/cphc.202000072
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The Structure of Diphenyl Ether-Methanol in the Electronically Excited and Ionic Ground States: A Combined IR/UV Spectroscopic and Theoretical Study.
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- ChemPhysChem, 2017, v. 18, n. 24, p. 3634, doi. 10.1002/cphc.201700722
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- Article
Cover Feature: Computational Study of the Molecular Structure and Hydrogen Bonding in the Hamilton Wedge/Cyanuric Acid Binding Motif (ChemPhysChem 23/2017).
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- ChemPhysChem, 2017, v. 18, n. 23, p. 3287, doi. 10.1002/cphc.201701259
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Computational Study of the Molecular Structure and Hydrogen Bonding in the Hamilton Wedge/Cyanuric Acid Binding Motif.
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- ChemPhysChem, 2017, v. 18, n. 23, p. 3352, doi. 10.1002/cphc.201700767
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- Article
Photophysical Properties of Benzoylgermane and para-Substituted Derivatives: Substituent Effects on Electronic Transitions.
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- ChemPhysChem, 2016, v. 17, n. 21, p. 3460, doi. 10.1002/cphc.201600712
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Back Cover: Differential Many-Body Cooperativity in Electronic Spectra of Oligonuclear Transition-Metal Complexes (ChemPhysChem 1/2016).
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- ChemPhysChem, 2016, v. 17, n. 1, p. 191, doi. 10.1002/cphc.201501147
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- Article
Differential Many-Body Cooperativity in Electronic Spectra of Oligonuclear Transition-Metal Complexes.
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- ChemPhysChem, 2016, v. 17, n. 1, p. 37, doi. 10.1002/cphc.201500626
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- Article
Benchmarking the Lithium-Thiophene Complex.
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- ChemPhysChem, 2013, v. 14, n. 4, p. 708, doi. 10.1002/cphc.201200834
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- Article
Magnetic Properties of Paddlewheels and Trinuclear Clusters with Exposed Metal Sites.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3307, doi. 10.1002/cphc.201100559
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- Article
Ab initio Study of the Interactions between CO<sub>2</sub> and N-Containing Organic Heterocycles.
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- ChemPhysChem, 2009, v. 10, n. 2, p. 374, doi. 10.1002/cphc.200800583
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- Article
Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-014-1446-0
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- Article
Erratum to: Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory.
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- 2013
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- Correction Notice
Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1112-3
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- Article
Accurate computational thermochemistry from explicitly correlated coupled-cluster theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 5/6, p. 289, doi. 10.1007/s00214-010-0733-7
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Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 121, n. 1/2, p. 11, doi. 10.1007/s00214-008-0441-8
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- Article
Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 4, p. 587, doi. 10.1007/s00214-007-0250-5
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- Article
Analytical nuclear gradients of the explicitly correlated Møller-Plesset second-order energy.
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- Molecular Physics, 2010, v. 108, n. 13, p. 1783, doi. 10.1080/00268976.2010.490795
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- Article
Open-shell explicitly correlated F12 methods.
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- Molecular Physics, 2010, v. 108, n. 3/4, p. 315, doi. 10.1080/00268970903449388
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- Article
Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods.
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- Molecular Physics, 2009, v. 107, n. 8-12, p. 963, doi. 10.1080/00268970802708942
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Quantitative quantum chemistry.
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- Molecular Physics, 2008, v. 106, n. 16-18, p. 2107, doi. 10.1080/00268970802258591
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- Article
Anharmonic force fields and thermodynamic functions using density functional theory.
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- Molecular Physics, 2005, v. 103, n. 6-8, p. 863, doi. 10.1080/00268970512331339369
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- Article
Benchmarking ethylene and ethane: second-order Møller-Plesset pair energies for localized molecular orbitals.
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- Molecular Physics, 2004, v. 102, n. 23/24, p. 2499, doi. 10.1080/00268970412331292894
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- Article
Anatomy of relativistic energy corrections in light molecular systems.
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- Molecular Physics, 2001, v. 99, n. 21, p. 1769, doi. 10.1080/00268970110073907
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- Article
Highly accurate coupled-cluster singlet and triplet pair energies from explicitly correlated calculations in comparison with extrapolation techniques.
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- Molecular Physics, 2001, v. 99, n. 6, p. 481, doi. 10.1080/00268970010017315
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- Article
An accurate, global, ab initio potential energy surface for the H[sup +] [sub 3] molecule.
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- Molecular Physics, 2000, v. 98, n. 5, p. 261, doi. 10.1080/00268970009483290
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- Article
The MP2 limit correction applied to coupled cluster calculations of the electronic dissociation energies of the hydrogen fluoride and water dimers.
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- Molecular Physics, 1999, v. 96, n. 4, p. 559, doi. 10.1080/00268979909482993
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The calculation of molecular geometrical properties in the Hellmann-Feynman approximation.
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- Molecular Physics, 1999, v. 96, n. 4, p. 653, doi. 10.1080/002689799165512
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- Article
Explicitly correlated coupled cluster calculations of the dissociation energies and barriers to concerted hydrogen exchange of (HF)n oligomers (n=2,3,4,5).
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- Molecular Physics, 1998, v. 94, n. 1, p. 105, doi. 10.1080/002689798168394
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- Article
An eclipsed Csp3-CH3 bond? An ab initio investigation of an atypical rotation barrier.
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- Molecular Physics, 1996, v. 89, n. 1, p. 315, doi. 10.1080/002689796174155
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- Article