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There are 17353 results for: content related to: Effect of the damping function in dispersion corrected density functional theory

  1. 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

  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. 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

  4. Theoretical insights into the relative bonding of normal and abnormal N-heterocyclic carbenes in [PdCl2(NHCR)2] and [PdCl2(NHCR)(aNHCR)] (R = H, Ph, Mes)

    International Journal of Quantum Chemistry

    Volume 116, Issue 7, April 5, 2016, Pages: 537–546, Krishna K. Pandey

    Version of Record online : 20 JAN 2016, DOI: 10.1002/qua.25077

  5. You have free access to this content
    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

  6. 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

  7. 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

  8. You have full text access to this OnlineOpen article
    Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

    ChemistryOpen

    Volume 5, Issue 2, April 2016, Pages: 94–109, Rebecca Sure, Dr. Jan Gerit Brandenburg and Prof. Stefan Grimme

    Version of Record online : 25 NOV 2015, DOI: 10.1002/open.201500192

  9. System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

    ChemPhysChem

    Volume 12, Issue 17, December 9, 2011, Pages: 3414–3420, Stephan Ehrlich, Jonas Moellmann, Dr. Werner Reckien, Prof. Dr. Thomas Bredow and Prof. Dr. Stefan Grimme

    Version of Record online : 19 OCT 2011, DOI: 10.1002/cphc.201100521

  10. Corrected small basis set Hartree-Fock method for large systems

    Journal of Computational Chemistry

    Volume 34, Issue 19, 15 July 2013, Pages: 1672–1685, Rebecca Sure and Stefan Grimme

    Version of Record online : 14 MAY 2013, DOI: 10.1002/jcc.23317

  11. 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

  12. Relevance of Dispersion Interactions in the Germylidyne and Stannylidyne Complexes of Manganese: Structure and Bonding-Energy Analysis

    European Journal of Inorganic Chemistry

    Volume 2014, Issue 18, June 2014, Pages: 2916–2923, Krishna K. Pandey, Pankaj Patidar and Ravi Vishwakarma

    Version of Record online : 22 MAY 2014, DOI: 10.1002/ejic.201400019

  13. Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study

    Journal of Computational Chemistry

    Volume 37, Issue 18, July 5, 2016, Pages: 1672–1680, Francesco Zaccaria, Lando P. Wolters, Célia Fonseca Guerra and Laura Orian

    Version of Record online : 19 APR 2016, DOI: 10.1002/jcc.24383

  14. Comparison of one-parameter and linearly scaled one-parameter double-hybrid density functionals for noncovalent interactions

    International Journal of Quantum Chemistry

    Volume 116, Issue 15, August 5, 2016, Pages: 1166–1172, Feng Yu and Ling-Xiao Fu

    Version of Record online : 21 APR 2016, DOI: 10.1002/qua.25151

  15. Intra- and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?

    ChemPhysChem

    Volume 16, Issue 7, May 18, 2015, Pages: 1520–1528, José-Vicente Climent-Medina, Prof. Ángel-José Pérez-Jiménez, Dr. Mónica Moral, Prof. Emilio San-Fabián and Prof. Juan-Carlos Sancho-García

    Version of Record online : 18 MAR 2015, DOI: 10.1002/cphc.201500068

  16. 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

  17. On the inclusion of post-MP2 contributions to double-Hybrid density functionals

    Journal of Computational Chemistry

    Volume 37, Issue 2, January 15, 2016, Pages: 183–193, Bun Chan, Lars Goerigk and Leo Radom

    Version of Record online : 1 JUL 2015, DOI: 10.1002/jcc.23972

  18. Intramolecular C[BOND]H Activation and Metallacycle Aromaticity in the Photochemistry of [FeFe]-Hydrogenase Model Compounds in Low-Temperature Frozen Matrices

    Chemistry - A European Journal

    Volume 21, Issue 50, December 7, 2015, Pages: 18218–18229, Wyatt A. Thornley and Prof. Thomas E. Bitterwolf

    Version of Record online : 6 NOV 2015, DOI: 10.1002/chem.201503826

  19. Designing a New Class of Bases for Nucleic Acid Quadruplexes and Quadruplex-Active Ligands

    Chemistry - A European Journal

    Volume 21, Issue 26, June 22, 2015, Pages: 9414–9425, Sophia Bazzi, Dr. Jan Novotný, Dr. Yevgen P. Yurenko and Prof. Dr. Radek Marek

    Version of Record online : 1 JUN 2015, DOI: 10.1002/chem.201500743

  20. On the Importance of the Dispersion Energy for the Thermodynamic Stability of Molecules

    ChemPhysChem

    Volume 12, Issue 7, May 9, 2011, Pages: 1258–1261, Prof. Dr. Stefan Grimme, Dr. Robert Huenerbein and Stephan Ehrlich

    Version of Record online : 28 MAR 2011, DOI: 10.1002/cphc.201100127