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There are 4904 results for: content related to: Oxidative addition of the ethane C[BOND]C bond to Pd. An ab initio benchmark and DFT validation study

  1. On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes

    Journal of Computational Chemistry

    Volume 22, Issue 7, May 2001, Pages: 765–786, Pedro Salvador, Béla Paizs, Miquel Duran and Sándor Suhai

    Version of Record online : 9 APR 2001, DOI: 10.1002/jcc.1042

  2. Molecular structures, thermochemistry, and electron affinities for the dichlorine oxides: Cl2On/Cl2Omath image (n = 1–4)

    International Journal of Quantum Chemistry

    Volume 95, Issue 6, 2003, Pages: 731–757, Qianshu Li, Shunfeng Lü, Yaoming Xie, Paul V. R. Schleyer and Henry F. Schaefer III

    Version of Record online : 18 JUN 2003, DOI: 10.1002/qua.10634

  3. Accurate description of van der Waals complexes by density functional theory including empirical corrections

    Journal of Computational Chemistry

    Volume 25, Issue 12, September 2004, Pages: 1463–1473, Stefan Grimme

    Version of Record online : 10 JUN 2004, DOI: 10.1002/jcc.20078

  4. Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies

    Journal of Computational Chemistry

    Volume 34, Issue 14, 30 May 2013, Pages: 1218–1225, Yutaka Imamura, Rie Kobayashi and Hiromi Nakai

    Version of Record online : 13 FEB 2013, DOI: 10.1002/jcc.23243

  5. Diels–Alder and Retro-Diels–Alder Cycloadditions of (1,2,3,4,5-Pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and Product Stability

    Chemistry - A European Journal

    Volume 19, Issue 14, April 2, 2013, Pages: 4468–4479, Marc Garcia-Borràs, Dr. Josep M. Luis, Prof. Dr. Marcel Swart and Prof. Dr. Miquel Solà

    Version of Record online : 10 FEB 2013, DOI: 10.1002/chem.201203517

  6. A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution

    Journal of Computational Chemistry

    Volume 26, Issue 10, 30 July 2005, Pages: 1052–1062, Jean-Philip Piquemal, Antonio Marquez, Olivier Parisel and Claude Giessner–Prettre

    Version of Record online : 16 MAY 2005, DOI: 10.1002/jcc.20242

  7. The Water-Exchange Mechanism of the [UO2(OH2)5]2+ Ion Revisited: The Importance of a Proper Treatment of Electron Correlation

    Chemistry - A European Journal

    Volume 13, Issue 3, January 12, 2007, Pages: 800–811, François P. Rotzinger

    Version of Record online : 18 OCT 2006, DOI: 10.1002/chem.200501472

    Corrected by:

    Corrigendum: The Water-Exchange Mechanism of the [UO2(OH2)5]2+ Ion Revisited: The Importance of a Proper Treatment of Electron Correlation

    Vol. 14, Issue 31, 9463, Version of Record online: 21 OCT 2008

  8. Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter

    International Journal of Quantum Chemistry

    Volume 113, Issue 3, 5 February 2013, Pages: 245–251, Yutaka Imamura, Rie Kobayashi and Hiromi Nakai

    Version of Record online : 28 MAR 2012, DOI: 10.1002/qua.24088

  9. Intramolecular charge-transfer excitation energies from range-separated hybrid functionals using the Yukawa potential

    International Journal of Quantum Chemistry

    Volume 109, Issue 9, 2009, Pages: 1905–1914, Yoshinobu Akinaga and Seiichiro Ten-No

    Version of Record online : 6 MAR 2009, DOI: 10.1002/qua.22012

  10. Do Metal⋅⋅⋅Water Hydrogen Bonds Hold in Solution? Insight from Ab Initio Molecular Dynamics Simulations

    ChemPhysChem

    Volume 12, Issue 9, June 20, 2011, Pages: 1666–1668, Dr. Pietro Vidossich, Manuel Á. Ortuño, Dr. Gregori Ujaque and Prof. Agustí Lledós

    Version of Record online : 9 MAY 2011, DOI: 10.1002/cphc.201100234

  11. 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

  12. Influence of the exchange and correlation functional on the structure of amorphous Ge2Sb2Te5

    physica status solidi (b)

    Volume 252, Issue 2, February 2015, Pages: 260–266, Sebastiano Caravati and Marco Bernasconi

    Version of Record online : 21 OCT 2014, DOI: 10.1002/pssb.201451441

  13. Competitive diamond-like and endohedral fullerene structures of Si70

    Journal of Computational Chemistry

    Volume 32, Issue 7, May 2011, Pages: 1271–1278, Li-Zhen Zhao, Wan-Sheng Su, Wen-Cai Lu, C. Z. Wang and K. M. Ho

    Version of Record online : 15 DEC 2010, DOI: 10.1002/jcc.21708

  14. Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

    ChemPhysChem

    Volume 12, Issue 17, December 9, 2011, Pages: 3421–3433, Dr. Lars Goerigk, Holger Kruse and Prof. Dr. Stefan Grimme

    Version of Record online : 23 NOV 2011, DOI: 10.1002/cphc.201100826

  15. Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeHmath image (n = 0–4) and Ge2Hn/Ge2Hmath image (n = 0–6)

    Journal of Computational Chemistry

    Volume 23, Issue 16, December 2002, Pages: 1642–1655, Qian-Shu Li, Rui-Hua Lü, Yaoming Xie and Henry F. Schaefer III

    Version of Record online : 18 OCT 2002, DOI: 10.1002/jcc.10397

  16. Molecules for Materials: Structures, Thermochemistry, and Electron Affinities of the Digermanium Fluorides Ge2Fn/Ge2Fmath image (n=1–6): A Wealth of Unusual Structures

    ChemPhysChem

    Volume 3, Issue 2, February 15, 2002, Pages: 179–194, Qianshu Li, Guoliang Li, Wenguo Xu, Yaoming Xie and Henry F. Schaefer III

    Version of Record online : 14 FEB 2002, DOI: 10.1002/1439-7641(20020215)3:2<179::AID-CPHC179>3.0.CO;2-4

  17. Elongation cutoff technique at Kohn–Sham level of theory

    International Journal of Quantum Chemistry

    Volume 110, Issue 12, October 2010, Pages: 2130–2139, Jacek Korchowiec, Piotr de Silva, Marcin Makowski, Feng Long Gu and Yuriko Aoki

    Version of Record online : 10 MAR 2010, DOI: 10.1002/qua.22562

  18. Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair Reaction

    Chemistry - A European Journal

    Volume 21, Issue 49, December 1, 2015, Pages: 17708–17720, Maoping Pu and Prof. Dr. Timofei Privalov

    Version of Record online : 3 NOV 2015, DOI: 10.1002/chem.201502926

  19. The Cyclization of Parent and Cyclic Hexa-1,3-dien-5-ynes—A Combined Theoretical and Experimental Study

    Chemistry - A European Journal

    Volume 7, Issue 20, October 15, 2001, Pages: 4386–4394, Matthias Prall, Anke Krüger, Peter R. Schreiner and Henning Hopf

    Version of Record online : 5 OCT 2001, DOI: 10.1002/1521-3765(20011015)7:20<4386::AID-CHEM4386>3.0.CO;2-S

  20. The Nature of the Barrier to Phosphane Dissociation from Grubbs Olefin Metathesis Catalysts

    European Journal of Inorganic Chemistry

    Volume 2012, Issue 9, March 2012, Pages: 1507–1516, Yury Minenkov, Giovanni Occhipinti, Wouter Heyndrickx and Vidar R. Jensen

    Version of Record online : 21 DEC 2011, DOI: 10.1002/ejic.201100932