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There are 33936 results for: content related to: Reply to the Comment by Grimme on: “On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions”

  1. 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

    ChemPhysChem

    Volume 13, Issue 6, April 23, 2012, Pages: 1407–1409, Prof. Stefan Grimme

    Version of Record online : 20 MAR 2012, DOI: 10.1002/cphc.201200094

  2. Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections

    Journal of Computational Chemistry

    Volume 33, Issue 6, 5 March 2012, Pages: 695–701, Katrin Tonigold and Axel Groß

    Version of Record online : 7 JAN 2012, DOI: 10.1002/jcc.22900

  3. 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

  4. The role of dispersive forces determining the energetics of adsorption in Ti zeolites

    Journal of Computational Chemistry

    Volume 37, Issue 30, November 15, 2016, Pages: 2659–2666, Matteo Signorile, Alessandro Damin, Francesca Bonino, Valentina Crocellà, Carlo Lamberti and Silvia Bordiga

    Version of Record online : 30 SEP 2016, DOI: 10.1002/jcc.24509

  5. Graphical Abstract: ChemPhysChem 6/2012

    ChemPhysChem

    Volume 13, Issue 6, April 23, 2012, Pages: 1367–1377,

    Version of Record online : 16 APR 2012, DOI: 10.1002/cphc.201290026

  6. Cover Image, Volume 37, Issue 30

    Journal of Computational Chemistry

    Volume 37, Issue 30, November 15, 2016, Page: i,

    Version of Record online : 7 OCT 2016, DOI: 10.1002/jcc.24514

  7. 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

  8. Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate

    ChemPhysChem

    Volume 13, Issue 7, May 14, 2012, Pages: 1845–1853, Dr. Alfonso S. Pensado, Martin Brehm, Jens Thar, Dr. Ari P. Seitsonen and Prof. Dr. Barbara Kirchner

    Version of Record online : 1 MAR 2012, DOI: 10.1002/cphc.201100917

  9. Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments

    ChemPhysChem

    Volume 13, Issue 7, May 14, 2012, Pages: 1625–1637, Florian Dommert, Katharina Wendler, Prof. Dr. Robert Berger, Dr. Luigi Delle Site and Prof. Dr. Christian Holm

    Version of Record online : 17 FEB 2012, DOI: 10.1002/cphc.201100997

  10. Neutral Nickel Ethylene Oligo- and Polymerization Catalysts: Towards Computational Catalyst Prediction and Design

    Chemistry - A European Journal

    Volume 20, Issue 26, June 23, 2014, Pages: 7962–7978, Dr. Wouter Heyndrickx, Dr. Giovanni Occhipinti and Prof. Dr. Vidar R. Jensen

    Version of Record online : 4 JUN 2014, DOI: 10.1002/chem.201304889

  11. How Van der Waals Interactions Influence the Absorption Spectra of Pheophorbide a Complexes: A Mixed Quantum–Classical Study

    ChemPhysChem

    Volume 16, Issue 14, October 5, 2015, Pages: 3101–3107, Dr. Jörg Megow

    Version of Record online : 13 AUG 2015, DOI: 10.1002/cphc.201500326

  12. Physical organic probes of interfacial wettability reveal the importance of surface dipole effects

    Journal of Physical Organic Chemistry

    Volume 13, Issue 12, December 2000, Pages: 796–807, Ramon Colorado Jr and T. Randall Lee

    Version of Record online : 9 NOV 2000, DOI: 10.1002/1099-1395(200012)13:12<796::AID-POC317>3.0.CO;2-#

  13. Geometrical and optical benchmarking of copper(II) guanidine–quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)

    Journal of Computational Chemistry

    Volume 35, Issue 29, November 5, 2014, Pages: 2146–2161, Alexander Hoffmann, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt and Sonja Herres-Pawlis

    Version of Record online : 25 SEP 2014, DOI: 10.1002/jcc.23740

  14. Implementation of empirical dispersion corrections to density functional theory for periodic systems

    Journal of Computational Chemistry

    Volume 33, Issue 25, 30 September 2012, Pages: 2023–2031, Werner Reckien, Florian Janetzko, Michael F. Peintinger and Thomas Bredow

    Version of Record online : 8 JUN 2012, DOI: 10.1002/jcc.23037

  15. Frustrated Lewis Pair Chemistry: Development and Perspectives

    Angewandte Chemie International Edition

    Volume 54, Issue 22, May 26, 2015, Pages: 6400–6441, Prof. Dr. Douglas W. Stephan and Prof. Dr. Gerhard Erker

    Version of Record online : 14 MAY 2015, DOI: 10.1002/anie.201409800

  16. DFT Study on the Recovery of Hoveyda–Grubbs-Type Catalyst Precursors in Enyne and Diene Ring-Closing Metathesis

    Chemistry - A European Journal

    Volume 19, Issue 43, October 18, 2013, Pages: 14553–14565, Dr. Francisco Núñez-Zarur, Dr. Xavier Solans-Monfort, Prof. Roser Pleixats, Dr. Luis Rodríguez-Santiago and Prof. Mariona Sodupe

    Version of Record online : 20 SEP 2013, DOI: 10.1002/chem.201301898

  17. Magnetochemical Complexity of Hexa- and Heptanuclear Wheel Complexes of Late-3d Ions Supported by N,O-Donor Pyridyl–Methanolate Ligands

    Chemistry - A European Journal

    Volume 20, Issue 13, March 24, 2014, Pages: 3769–3781, Dr. Kirill Yu. Monakhov, Dr. Xavier López, Dr. Manfred Speldrich, Dr. Jan van Leusen, Prof. Dr. Paul Kögerler, Prof. Dr. Pierre Braunstein and Prof. Dr. Josep M. Poblet

    Version of Record online : 24 FEB 2014, DOI: 10.1002/chem.201304177

  18. Reactivity of a Frustrated Lewis Pair and Small-Molecule Activation by an Isolable Arduengo Carbene[BOND]B{3,5-(CF3)2C6H3}3 Complex

    Chemistry - A European Journal

    Volume 18, Issue 52, December 21, 2012, Pages: 16938–16946, Dr. Eugene L. Kolychev, Dr. Thomas Bannenberg, Dr. Matthias Freytag, Dr. Constantin G. Daniliuc, Prof. Dr. Peter G. Jones and Prof. Dr. Matthias Tamm

    Version of Record online : 13 NOV 2012, DOI: 10.1002/chem.201202840

  19. Isolated β-Turn Model Systems Investigated by Combined IR/UV Spectroscopy

    ChemPhysChem

    Volume 13, Issue 6, April 23, 2012, Pages: 1576–1582, Dr. Kirsten Schwing, Dr. Holger Fricke, Dr. Kristina Bartl, Dr. Jolanta Polkowska, Prof. Dr. Thomas Schrader and Prof. Dr. Markus Gerhards

    Version of Record online : 23 MAR 2012, DOI: 10.1002/cphc.201100805

  20. 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