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There are 24700 results for: content related to: Spin-component-scaled electron correlation methods

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. You have full text access to this OnlineOpen article
    Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts

    ChemistryOpen

    Volume 2, Issue 3, June 2013, Pages: 115–124, Marc Steinmetz and Stefan Grimme

    Version of Record online : 3 JUN 2013, DOI: 10.1002/open.201300012

  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. 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

  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. Double-hybrid density functionals

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 6, November/December 2014, Pages: 576–600, Lars Goerigk and Stefan Grimme

    Version of Record online : 25 JUL 2014, DOI: 10.1002/wcms.1193

  11. Computational methods for contemporary carbene chemistry

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 3, Issue 3, May/June 2013, Pages: 242–272, Dennis Gerbig and David Ley

    Version of Record online : 15 NOV 2012, DOI: 10.1002/wcms.1124

  12. 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

  13. 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

  14. 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

  15. Assessing Spin-Component-Scaled Second-Order Møller–Plesset Theory Using Anharmonic Frequencies

    ChemPhysChem

    Volume 12, Issue 17, December 9, 2011, Pages: 3383–3391, Dr. Dominik Domin and Dr. David M. Benoit

    Version of Record online : 8 NOV 2011, DOI: 10.1002/cphc.201100499

  16. Quantum Chemical Calculation of Tautomeric Equilibria

    Tautomerism: Methods and Theories

    Liudmil Antonov, Pages: 337–368, 2013

    Published Online : 25 OCT 2013, DOI: 10.1002/9783527658824.ch13

  17. 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

  18. Study of Superelectrophiles

    Superelectrophiles and Their Chemistry

    George A. Olah, Douglas A. Klumpp, Pages: 17–80, 2007

    Published Online : 11 APR 2007, DOI: 10.1002/9780470185124.ch2

  19. The Nature of the C[BOND]M Bond (M = Ge, Sn, Pb)

    Organic Germanium, Tin and Lead Compounds, Volume 1

    Harold Basch, Tova Hoz, Pages: 1–96, 2003

    Published Online : 9 APR 2003, DOI: 10.1002/0470857242.ch1

  20. 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