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There are 28185 results for: content related to: Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes

  1. MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration

    ChemPhysChem

    Volume 14, Issue 4, March 18, 2013, Pages: 698–707, Robert Sedlak, Prof. Kevin E. Riley, Dr. Jan Řezáč, Dr. Michal Pitoňák and Prof. Pavel Hobza

    Version of Record online : 11 JAN 2013, DOI: 10.1002/cphc.201200850

  2. Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations

    International Journal of Quantum Chemistry

    Volume 112, Issue 4, 5 February 2012, Pages: 948–959, Michal Kraus, Michal Pitoňák, Pavel Hobza, Miroslav Urban and Pavel Neogrády

    Version of Record online : 28 APR 2011, DOI: 10.1002/qua.23014

  3. Wavefunction methods for the accurate characterization of water clusters

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 3, May/June 2014, Pages: 199–224, J. Coleman Howard and Gregory S. Tschumper

    Version of Record online : 4 SEP 2013, DOI: 10.1002/wcms.1168

  4. A Theoretical Study of the Kinetics of the Hydrogen Atom Abstraction Reactions from Cyclopropane by H, O (3P), and Cl (2P3/2) Atoms and OH Radicals

    International Journal of Chemical Kinetics

    Volume 47, Issue 4, April 2015, Pages: 232–245, Florent Louis

    Version of Record online : 4 FEB 2015, DOI: 10.1002/kin.20905

  5. You have free access to this content
    Noncovalent interactions in biochemistry

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 1, January/February 2011, Pages: 3–17, Kevin E. Riley and Pavel Hobza

    Version of Record online : 21 JAN 2011, DOI: 10.1002/wcms.8

  6. Benchmarking the Lithium–Thiophene Complex

    ChemPhysChem

    Volume 14, Issue 4, March 18, 2013, Pages: 708–715, Dr. Michael E. Harding and Prof. Dr. Wim Klopper

    Version of Record online : 6 DEC 2012, DOI: 10.1002/cphc.201200834

  7. Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 622–632, Amir Karton and Lars Goerigk

    Version of Record online : 3 FEB 2015, DOI: 10.1002/jcc.23837

  8. The Guinness Molecules for the Carbohydrate Formula

    The Chemical Record

    Volume 14, Issue 6, December 2014, Pages: 1116–1133, Jonas Altnöder, Kerstin Krüger, Dmitriy Borodin, Lennart Reuter, Darius Rohleder, Fabian Hecker, Roland A. Schulz, Xuan T. Nguyen, Helen Preiß, Marco Eckhoff, Marcel Levien and Martin A. Suhm

    Version of Record online : 15 OCT 2014, DOI: 10.1002/tcr.201402059

  9. Helium-fullerene pair interactions: An ab initio study by perturbation theory and coupled cluster methods

    International Journal of Quantum Chemistry

    Volume 111, Issue 2, February 2011, Pages: 416–429, A. J. C. Varandas

    Version of Record online : 8 SEP 2010, DOI: 10.1002/qua.22749

  10. Biorthogonal method of moments of coupled-cluster equations: Alternative derivation, further considerations, and application to a model magnetic system

    International Journal of Quantum Chemistry

    Volume 108, Issue 12, 2008, Pages: 2128–2149, Piotr Piecuch, Jeffrey R. Gour and Marta Włoch

    Version of Record online : 3 JUN 2008, DOI: 10.1002/qua.21745

  11. Ab initio calculations of the Ar–ethane intermolecular potential energy surface using bond function basis sets

    Journal of Computational Chemistry

    Volume 34, Issue 8, 30 March 2013, Pages: 673–680, Jian-Dong Zhang, Shu-Jin Li and Fu-Ming Tao

    Version of Record online : 23 NOV 2012, DOI: 10.1002/jcc.23179

  12. Intermolecular Interactions in Weak Donor–Acceptor Complexes from Symmetry-Adapted Perturbation and Coupled-Cluster Theory: Tetracyanoethylene–Benzene and Tetracyanoethylene–p-Xylene

    ChemPhysChem

    Volume 13, Issue 11, August 6, 2012, Pages: 2769–2776, Dennis Kuchenbecker and Prof. Dr. Georg Jansen

    Version of Record online : 13 JUN 2012, DOI: 10.1002/cphc.201200164

  13. Wavefunction methods for noncovalent interactions

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 2, March/April 2012, Pages: 304–326, Edward G. Hohenstein and C. David Sherrill

    Version of Record online : 15 JUL 2011, DOI: 10.1002/wcms.84

  14. A theoretical analysis of substituted aromatic compounds

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1171–1179, Manikanthan Bhavaraju and Steven R. Gwaltney

    Version of Record online : 22 JUN 2012, DOI: 10.1002/qua.24231

  15. Spin-Adapted restricted Hartree–Fock reference coupled-cluster theory for open-shell systems: Noniterative triples for noncanonical orbitals

    International Journal of Quantum Chemistry

    Volume 55, Issue 2, 15 July 1995, Pages: 187–203, Pavel Neogrády and Miroslav Urban

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560550214

  16. An automated approach for the parameterization of accurate intermolecular force-fields: Pyridine as a case study

    Journal of Computational Chemistry

    Volume 33, Issue 10, 15 April 2012, Pages: 1055–1067, Ivo Cacelli, Antonella Cimoli, Paolo Roberto Livotto and Giacomo Prampolini

    Version of Record online : 16 FEB 2012, DOI: 10.1002/jcc.22937

  17. Realistic Energy Surfaces for Real-World Systems: An IMOMO CCSD(T):DFT Scheme for Rhodium-Catalyzed Hydroformylation with the 6-DPPon Ligand

    Chemistry - A European Journal

    Volume 19, Issue 48, November 25, 2013, Pages: 16272–16281, Urs Gellrich, Dr. Daniel Himmel, Prof. Dr. Markus Meuwly and Prof. Dr. Bernhard Breit

    Version of Record online : 14 OCT 2013, DOI: 10.1002/chem.201302132

  18. Theoretical Aspects of Hydrolysis of Peptide Bonds by Zinc Metalloenzymes

    Chemistry - A European Journal

    Volume 19, Issue 49, December 2, 2013, Pages: 16634–16645, Václav Navrátil, Dr. Vojtěch Klusák and Dr. Lubomír Rulíšek

    Version of Record online : 5 NOV 2013, DOI: 10.1002/chem.201302663

  19. Analysis of coupled cluster and quadratic configuration interaction theory in terms of sixth-order perturbation theory

    International Journal of Quantum Chemistry

    Volume 40, Issue S25, 1991, Pages: 43–70, Zhi He and Dieter Cremer

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560400809

  20. A priori calculation of molecular properties to chemical accuracy

    Journal of Physical Organic Chemistry

    Volume 17, Issue 11, November 2004, Pages: 913–933, Trygve Helgaker, Torgeir A. Ruden, Poul Jørgensen, Jeppe Olsen and Wim Klopper

    Version of Record online : 1 OCT 2004, DOI: 10.1002/poc.841