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There are 20851 results for: content related to: MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration

  1. Spin-component-scaled electron correlation methods

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 6, November/December 2012, Pages: 886–906, Stefan Grimme, Lars Goerigk and Reinhold F. Fink

    Version of Record online : 22 JUN 2012, DOI: 10.1002/wcms.1110

  2. You have free access to this content
    The MP2-F12 method in the TURBOMOLE program package

    Journal of Computational Chemistry

    Volume 32, Issue 11, August 2011, Pages: 2492–2513, Rafał A. Bachorz, Florian A. Bischoff, Andreas Glöß, Christof Hättig, Sebastian Höfener, Wim Klopper and David P. Tew

    Version of Record online : 17 MAY 2011, DOI: 10.1002/jcc.21825

  3. Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 4, July/August 2011, Pages: 509–530, Dieter Cremer

    Version of Record online : 11 MAY 2011, DOI: 10.1002/wcms.58

  4. Forced Bonding and QTAIM Deficiencies: A Case Study of the Nature of Interactions in He@Adamantane and the Origin of the High Metastability

    Chemistry - A European Journal

    Volume 19, Issue 33, August 12, 2013, Pages: 10945–10957, Dr. Piotr I. Dem'yanov and Pavel M. Polestshuk

    Version of Record online : 21 JUN 2013, DOI: 10.1002/chem.201300317

  5. Guyiling jianboni gen. et sp.n., an antlion-like lacewing, illuminating homologies and transformations in Neuroptera wing venation

    Systematic Entomology

    Volume 37, Issue 3, July 2012, Pages: 617–631, CHAOFAN SHI, OLIVIER BÉTHOUX, CHUNGKUN SHIH and DONG REN

    Version of Record online : 25 JUN 2012, DOI: 10.1111/j.1365-3113.2012.00633.x

  6. 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

  7. Gn theory

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 5, September/October 2011, Pages: 810–825, Larry A. Curtiss, Paul C. Redfern and Krishnan Raghavachari

    Version of Record online : 20 JUN 2011, DOI: 10.1002/wcms.59

  8. 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

  9. 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

  10. Two-step evaluation of binding energy and potential energy surface of van der Waals complexes

    Journal of Computational Chemistry

    Volume 33, Issue 6, 5 March 2012, Pages: 617–628, Milind M. Deshmukh and Shigeyoshi Sakaki

    Version of Record online : 6 JAN 2012, DOI: 10.1002/jcc.21993

  11. MP2 and DFT study of IR spectra of TCNE-methylsubstituted benzene complexes: Is charge transfer important?

    International Journal of Quantum Chemistry

    Volume 110, Issue 9, 5 August 2010, Pages: 1712–1728, Ondrej Kysel, Šimon Budzák, Pavel Mach and Miroslav Medved̆

    Version of Record online : 9 SEP 2009, DOI: 10.1002/qua.22321

  12. Natural molecular shells as open subsystems of small molecules

    International Journal of Quantum Chemistry

    Volume 111, Issue 15, December 2011, Pages: 4158–4173, Alex D. Gottlieb, John D. Head and Dennis Perusse

    Version of Record online : 19 JAN 2011, DOI: 10.1002/qua.22980

  13. Prediction of hydrocarbon enthalpies of formation by various thermochemical schemes

    Journal of Computational Chemistry

    Volume 33, Issue 25, 30 September 2012, Pages: 2032–2042, Brent R. Wilson, Nathan J. DeYonker and Angela K. Wilson

    Version of Record online : 13 JUN 2012, DOI: 10.1002/jcc.23038

  14. 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

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    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

  16. Halogen bonds with benzene: An assessment of DFT functionals

    Journal of Computational Chemistry

    Volume 35, Issue 5, 15 February 2014, Pages: 386–394, Alessandra Forni, Stefano Pieraccini, Stefano Rendine and Maurizio Sironi

    Version of Record online : 13 DEC 2013, DOI: 10.1002/jcc.23507

  17. Comparative study on formamide–water complex

    International Journal of Quantum Chemistry

    Volume 110, Issue 10, 15 August 2010, Pages: 1994–2003, M. Nagaraju and G. Narahari Sastry

    Version of Record online : 3 NOV 2009, DOI: 10.1002/qua.22368

  18. An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

    Journal of Computational Chemistry

    Volume 28, Issue 5, 15 April 2007, Pages: 839–856, Robert A. Distasio JR., Ryan P. Steele, Young Min Rhee, Yihan Shao and Martin Head-Gordon

    Version of Record online : 11 JAN 2007, DOI: 10.1002/jcc.20604

  19. Divide-and-conquer-based quantum chemical study for interaction between HIV-1 reverse transcriptase and MK-4965 inhibitor

    International Journal of Quantum Chemistry

    Volume 113, Issue 4, 15 February 2013, Pages: 510–517, Patchreenart Saparpakorn, Masato Kobayashi, Supa Hannongbua and Hiromi Nakai

    Version of Record online : 5 JUN 2012, DOI: 10.1002/qua.24164

  20. 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