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There are 43531 results for: content related to: Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09

  1. Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

    ChemPhysChem

    Volume 15, Issue 15, October 20, 2014, Pages: 3205–3217, Csaba Daday, Dr. Carolin König, Prof. Dr. Johannes Neugebauer and Prof. Dr. Claudia Filippi

    Version of Record online : 6 OCT 2014, DOI: 10.1002/cphc.201402459

    Corrected by:

    Corrigendum: Corrigendum: Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

    Vol. 15, Issue 18, 3892, Version of Record online: 2 DEC 2014

  2. Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory

    Journal of Computational Chemistry

    Volume 34, Issue 27, 15 October 2013, Pages: 2327–2344, Sebastian Kozuch and Jan M. L. Martin

    Version of Record online : 26 AUG 2013, DOI: 10.1002/jcc.23391

  3. Bis-μ-oxo and μ-η22-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory

    Journal of Computational Chemistry

    Volume 34, Issue 12, 5 May 2013, Pages: 1035–1045, M. Rohrmüller, S. Herres-Pawlis, M. Witte and W. G. Schmidt

    Version of Record online : 8 JAN 2013, DOI: 10.1002/jcc.23230

  4. How Well Can DFT Reproduce Key Interactions in Ziegler–Natta Systems?

    Macromolecular Chemistry and Physics

    Volume 214, Issue 17, September 12, 2013, Pages: 1980–1989, Andrea Correa, Naeimeh Bahri-Laleh and Luigi Cavallo

    Version of Record online : 8 AUG 2013, DOI: 10.1002/macp.201300248

  5. Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models

    Journal of Computational Chemistry

    Volume 28, Issue 15, 30 November 2007, Pages: 2431–2442, Anan Wu, Ying Zhang, Xin Xu and Yijing Yan

    Version of Record online : 22 AUG 2007, DOI: 10.1002/jcc.20641

  6. Localized hybrid exchange-correlation potentials for Kohn–Sham DFT calculations of NMR and EPR parameters

    International Journal of Quantum Chemistry

    Volume 104, Issue 2, 2005, Pages: 261–271, Alexei V. Arbuznikov and Martin Kaupp

    Version of Record online : 28 FEB 2005, DOI: 10.1002/qua.20513

  7. The Cu2O2 torture track for a real-life system: [Cu2(btmgp)2O2]2+ oxo and peroxo species in density functional calculations

    Journal of Computational Chemistry

    Volume 36, Issue 22, August 15, 2015, Pages: 1672–1685, Martin Rohrmüller, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis and Wolf Gero Schmidt

    Version of Record online : 7 JUL 2015, DOI: 10.1002/jcc.23983

  8. Assessment of the performance of density-functional methods for calculations on iron porphyrins and related compounds

    Journal of Computational Chemistry

    Volume 27, Issue 13, October 2006, Pages: 1577–1592, Meng-Sheng Liao, John D. Watts and Ming-Ju Huang

    Version of Record online : 25 JUL 2006, DOI: 10.1002/jcc.20458

  9. Ab-initio simulations of materials using VASP: Density-functional theory and beyond

    Journal of Computational Chemistry

    Volume 29, Issue 13, October 2008, Pages: 2044–2078, Jürgen Hafner

    Version of Record online : 11 JUL 2008, DOI: 10.1002/jcc.21057

  10. Scrutinizing “Invisible” astatine: A challenge for modern density functionals

    Journal of Computational Chemistry

    Volume 37, Issue 15, June 5, 2016, Pages: 1345–1354, Dumitru-Claudiu Sergentu, Grégoire David, Gilles Montavon, Rémi Maurice and Nicolas Galland

    Version of Record online : 5 APR 2016, DOI: 10.1002/jcc.24326

  11. Comparison of the performance of various gradient-corrected exchange and correlation functionals in density functional theory: Case studies of CO and N2O molecules

    International Journal of Quantum Chemistry

    Volume 56, Issue 6, 15 December 1995, Pages: 753–762, H. Chermette, A. Lembarki, P. Gulbinat and J. Weber

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560560611

  12. Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach

    International Journal of Quantum Chemistry

    Volume 106, Issue 5, 2006, Pages: 1160–1198, K. J. Jalkanen, V. Würtz Jürgensen, A. Claussen, A. Rahim, G. M. Jensen, R. C. Wade, F. Nardi, C. Jung, I. M. Degtyarenko, R. M. Nieminen, F. Herrmann, M. Knapp-Mohammady, T. A. Niehaus, K. Frimand and S. Suhai

    Version of Record online : 5 DEC 2005, DOI: 10.1002/qua.20863

  13. Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms

    Journal of Computational Chemistry

    Volume 37, Issue 31, December 5, 2016, Pages: 2677–2686, Sergei F. Vyboishchikov

    Version of Record online : 12 OCT 2016, DOI: 10.1002/jcc.24493

  14. Assessing the performance of density functional theory for the dynamic polarizabilities of amino acids: Treatment of correlation and role of exact exchange

    International Journal of Quantum Chemistry

    Volume 113, Issue 13, 5 July 2013, Pages: 1803–1811, Mojtaba Alipour and Afshan Mohajeri

    Version of Record online : 12 FEB 2013, DOI: 10.1002/qua.24406

  15. Diffusion monte carlo study of the hydrogen molecules adsorbed on C4H3Li

    International Journal of Quantum Chemistry

    Volume 112, Issue 14, 15 July 2012, Pages: 2627–2631, Xiaoxu Jiang, Xinlu Cheng, Guanyu Chen and Hong Zhang

    Version of Record online : 29 DEC 2011, DOI: 10.1002/qua.23278

  16. The Quest for Approximate Exchange-Correlation Functionals

    A Chemist's Guide to Density Functional Theory, Second Edition

    Wolfram Koch, Max C. Holthausen, Pages: 65–91, 2001

    Published Online : 30 OCT 2001, DOI: 10.1002/3527600043.ch6

  17. The subsystem functional scheme: The Armiento-Mattsson 2005 (AM05) functional and beyond

    International Journal of Quantum Chemistry

    Volume 110, Issue 12, October 2010, Pages: 2274–2282, Ann E. Mattsson and Rickard Armiento

    Version of Record online : 12 MAY 2010, DOI: 10.1002/qua.22601

  18. Ab initio and DFT studies for accurate description of van der Waals interaction between rare-gas atoms

    International Journal of Quantum Chemistry

    Volume 91, Issue 3, 2003, Pages: 355–362, Noriyuki Kurita and Hideo Sekino

    Version of Record online : 18 NOV 2002, DOI: 10.1002/qua.10394

  19. Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods

    Journal of Computational Chemistry

    Volume 34, Issue 2, 15 January 2013, Pages: 121–131, Yuan Liu, Jijun Zhao, Fengyu Li and Zhongfang Chen

    Version of Record online : 5 SEP 2012, DOI: 10.1002/jcc.23112

  20. PW86–PW91 density functional calculation of vertical ionization potentials: Some implications for present-day functionals

    International Journal of Quantum Chemistry

    Volume 81, Issue 1, 2001, Pages: 34–52, Warwick A. Shapley and Delano P. Chong

    Version of Record online : 15 NOV 2000, DOI: 10.1002/1097-461X(2001)81:1<34::AID-QUA7>3.0.CO;2-8