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There are 17240 results for: content related to: Comment on: “On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions” by H. Jacobsen and L. Cavallo

  1. Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

    Chemistry - A European Journal

    Volume 18, Issue 32, August 6, 2012, Pages: 9955–9964, Prof. Dr. Stefan Grimme

    Version of Record online : 10 JUL 2012, DOI: 10.1002/chem.201200497

  2. Accurate Computation of Structures and Strain Energies of Cyclophanes with Modern DFT Methods

    Israel Journal of Chemistry

    Volume 52, Issue 1-2, February 2012, Pages: 180–192, Stefan Grimme and Christian Mück-Lichtenfeld

    Version of Record online : 17 FEB 2012, DOI: 10.1002/ijch.201100099

  3. Theoretical and experimental investigation of crown/ammonium complexes in solution

    Journal of Computational Chemistry

    Volume 37, Issue 1, January 5, 2016, Pages: 18–24, Andreas J. Achazi, Larissa K. S. von Krbek, Christoph A. Schalley and Beate Paulus

    Version of Record online : 13 APR 2015, DOI: 10.1002/jcc.23914

  4. Accurate Structure and Bonding Description of the Transition Metal-Disulfur Monoxide Complexes [(PMe3)2M(S2O)] (M = Ni, Pd, Pt): Grimme Dispersion Corrected DFT Study

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 640, Issue 2, February 2014, Pages: 370–379, Krishna K. Pandey, Sunil K. Patidar, Pankaj Patidar, Ravi Vishwakarma and Pankaj K. Bariya

    Version of Record online : 17 OCT 2013, DOI: 10.1002/zaac.201300415

  5. The Association of Two “Frustrated” Lewis Pairs by State-of-the-Art Quantum Chemical Methods

    Israel Journal of Chemistry

    Volume 55, Issue 2, February 2015, Pages: 235–242, Christoph Bannwarth, Andreas Hansen and Stefan Grimme

    Version of Record online : 10 FEB 2015, DOI: 10.1002/ijch.201400138

  6. Hydrosilylation of Ketones, Imines and Nitriles Catalysed by Electrophilic Phosphonium Cations: Functional Group Selectivity and Mechanistic Considerations

    Chemistry - A European Journal

    Volume 21, Issue 17, April 20, 2015, Pages: 6491–6500, Dr. Manuel Pérez, Dr. Zheng-Wang Qu, Christopher B. Caputo, Vitali Podgorny, Dr. Lindsay J. Hounjet, Andreas Hansen, Dr. Roman Dobrovetsky, Prof. Dr. Stefan Grimme and Prof. Dr. Douglas W. Stephan

    Version of Record online : 10 MAR 2015, DOI: 10.1002/chem.201406356

  7. Structure and stability of supramolecular crown ether complexes

    Journal of Computational Chemistry

    Volume 36, Issue 19, July 15, 2015, Pages: 1467–1472, Kim Julia Hintze, Arne Lützen and Thomas Bredow

    Version of Record online : 22 MAY 2015, DOI: 10.1002/jcc.23950

  8. 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

  9. Dispersion Interaction Stabilizes Sterically Hindered Double Fullerenes

    Chemistry - A European Journal

    Volume 20, Issue 43, October 20, 2014, Pages: 13909–13912, Jun Zhang and Prof. Dr. Michael Dolg

    Version of Record online : 27 AUG 2014, DOI: 10.1002/chem.201404106

  10. You have full text access to this OnlineOpen article
    Benchmarking density functionals in conjunction with Grimme's dispersion correction for noble gas dimers (Ne2, Ar2, Kr2, Xe2, Rn2)

    International Journal of Quantum Chemistry

    Attila Kovács, Jan Cz. Dobrowolski, Sławomir Ostrowski and Joanna E. Rode

    Version of Record online : 9 FEB 2017, DOI: 10.1002/qua.25358

  11. Towards Reagents for Bimetallic Activation Reactions: Polyhydride Complexes with Ru2H3, Ru2ZnH6, and Cu2Ru2H6 Cores

    European Journal of Inorganic Chemistry

    Volume 2013, Issue 17, June 2013, Pages: 3039–3048, Markus Plois, Robert Wolf, Waldemar Hujo and Stefan Grimme

    Version of Record online : 26 APR 2013, DOI: 10.1002/ejic.201300233

  12. Assessment of density functional methods for reaction energetics: Iridium-catalyzed water oxidation as case study

    Journal of Computational Chemistry

    Volume 34, Issue 10, 5 April 2013, Pages: 870–878, Andranik Kazaryan and Evert Jan Baerends

    Version of Record online : 30 DEC 2012, DOI: 10.1002/jcc.23212

  13. Dispersion-Driven Conformational Isomerism in σ-Bonded Dimers of Larger Acenes

    Angewandte Chemie International Edition

    Volume 52, Issue 41, October 4, 2013, Pages: 10892–10895, Dr. Stephan Ehrlich, Prof. Dr. Holger F. Bettinger and Prof. Dr. Stefan Grimme

    Version of Record online : 23 AUG 2013, DOI: 10.1002/anie.201304674

  14. You have full text access to this OnlineOpen article
    The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’

    ChemistryOpen

    Volume 3, Issue 5, October 2014, Pages: 177–189, Dr. Andreas Hansen, Christoph Bannwarth, Prof. Dr. Stefan Grimme, Predrag Petrović, Christophe Werlé and Prof. Dr. Jean-Pierre Djukic

    Version of Record online : 4 SEP 2014, DOI: 10.1002/open.201402017

  15. The Lewis Acidity of the BO Triple Bond in Methyl(oxo)­borane

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 639, Issue 7, June 2013, Pages: 1199–1204, Holger F. Bettinger, Sarah Brough and Jörg Grunenberg

    Version of Record online : 11 APR 2013, DOI: 10.1002/zaac.201200557

  16. Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic–Inorganic Stacking?

    ChemPhysChem

    Volume 16, Issue 4, March 16, 2015, Pages: 761–768, Dušan P. Malenov, Dragan B. Ninković and Prof. Dr. Snežana D. Zarić

    Version of Record online : 28 JAN 2015, DOI: 10.1002/cphc.201402589

  17. Effect of the damping function in dispersion corrected density functional theory

    Journal of Computational Chemistry

    Volume 32, Issue 7, May 2011, Pages: 1456–1465, Stefan Grimme, Stephan Ehrlich and Lars Goerigk

    Version of Record online : 1 MAR 2011, DOI: 10.1002/jcc.21759

  18. 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

  19. On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions

    ChemPhysChem

    Volume 13, Issue 2, February 2012, Pages: 562–569, Dr. Heiko Jacobsen and Prof. Dr. Luigi Cavallo

    Version of Record online : 23 DEC 2011, DOI: 10.1002/cphc.201100705

  20. Is There B[BOND]N Bond-Length Alternation in 1,2:3,4:5,6-Tris(biphenylylene)borazines?

    ChemPlusChem

    Volume 78, Issue 9, September 2013, Pages: 988–994, Matthias Müller, Cäcilia Maichle-Mössmer, Peter Sirsch and Holger F. Bettinger

    Version of Record online : 17 MAY 2013, DOI: 10.1002/cplu.201300110