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There are 100847 results for: content related to: Assessing the Accuracy of SAPT(DFT) Interaction Energies by Comparison with Experimentally Derived Noble Gas Potentials and Molecular Crystal Lattice Energies

  1. CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Isolated-Molecule Quantum Mechanical Calculations

    Process Systems Engineering: Molecular Systems Engineering, Volume 6

    A. V. Kazantsev, P. G. Karamertzanis, C. C. Pantelides, C. S. Adjiman, Pages: 1–42, 2011

    Published Online : 27 JUN 2011, DOI: 10.1002/9783527631315.ch1

  2. CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Isolated-Molecule Quantum Mechanical Calculations

    Process Systems Engineering

    A. V. Kazantsev, P. G. Karamertzanis, C. C. Pantelides, C. S. Adjiman, Pages: 1–42, 2014

    Published Online : 13 JUN 2014, DOI: 10.1002/9783527631209.ch52

  3. Crystallization Force—A Density Functional Theory Concept for Revealing Intermolecular Interactions and Molecular Packing in Organic Crystals

    Chemistry - A European Journal

    Volume 15, Issue 2, January 2, 2009, Pages: 361–371, Tonglei Li, Paul W. Ayers, Shubin Liu, Matthew J. Swadley and Clare Aubrey-Medendorp

    Version of Record online : 25 NOV 2008, DOI: 10.1002/chem.200801056

  4. First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal

    Chemistry - A European Journal

    Volume 14, Issue 8, March 7, 2008, Pages: 2542–2547, Ashley L. Ringer and C. David Sherrill

    Version of Record online : 7 JAN 2008, DOI: 10.1002/chem.200701622

  5. Low solubility in drug development: de-convoluting the relative importance of solvation and crystal packing

    Journal of Pharmacy and Pharmacology

    Volume 67, Issue 6, June 2015, Pages: 847–856, Robert Docherty, Klimentina Pencheva and Yuriy A. Abramov

    Version of Record online : 16 APR 2015, DOI: 10.1111/jphp.12393

  6. Predicting Inclusion Behaviour and Framework Structures in Organic Crystals

    Chemistry - A European Journal

    Volume 15, Issue 47, December 7, 2009, Pages: 13033–13040, Aurora J. Cruz-Cabeza, Graeme M. Day and William Jones

    Version of Record online : 28 OCT 2009, DOI: 10.1002/chem.200901703

  7. Primary Solid Hydrides

    Progress in Inorganic Chemistry, Volume 3

    F. Albert Cotton, Pages: 315–509, 2007

    Published Online : 9 MAR 2007, DOI: 10.1002/9780470166048.ch5

  8. Racemic Compound Formation versus Conglomerate Formation with [M(bpy)3](PF6)2 (M = Ni, Zn, Ru); Lattice Energy Minimisations and Implications for Structure Prediction

    European Journal of Inorganic Chemistry

    Volume 2000, Issue 11, November 2000, Pages: 2409–2419, Josef Breu, Holger Domel and Per-Ola Norrby

    Version of Record online : 2 OCT 2000, DOI: 10.1002/1099-0682(200011)2000:11<2409::AID-EJIC2409>3.0.CO;2-T

  9. Conformational, Concomitant Polymorphs of 4,4-Diphenyl-2,5-cyclohexadienone: Conformation and Lattice Energy Compensation in the Kinetic and Thermodynamic Forms

    Chemistry - A European Journal

    Volume 12, Issue 14, May 3, 2006, Pages: 3777–3788, Saikat Roy, Rahul Banerjee, Ashwini Nangia and Gert J. Kruger

    Version of Record online : 3 MAR 2006, DOI: 10.1002/chem.200501417

  10. Progress in Crystal Structure Prediction

    Chemistry - A European Journal

    Volume 17, Issue 38, September 12, 2011, Pages: 10736–10744, Dr. John Kendrick, Dr. Frank J. J. Leusen, Dr. Marcus A. Neumann and Dr. Jacco van de Streek

    Version of Record online : 17 AUG 2011, DOI: 10.1002/chem.201100689

  11. Symmetry-adapted perturbation theory of intermolecular forces

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 2, March/April 2012, Pages: 254–272, Krzysztof Szalewicz

    Version of Record online : 30 AUG 2011, DOI: 10.1002/wcms.86

  12. Crystal Structure Prediction

    Standard Article

    Supramolecular Chemistry: From Molecules to Nanomaterials

    Graeme M. Day

    Published Online : 15 MAR 2012, DOI: 10.1002/9780470661345.smc109

  13. Computational Polymorph Prediction

    Solid State Characterization of Pharmaceuticals

    Sarah L. Price, Louise S. Price, Pages: 427–450, 2011

    Published Online : 31 MAR 2011, DOI: 10.1002/9780470656792.ch12

  14. Crystal Structure Prediction and Isostructurality of Three Small Molecules

    Chemistry - A European Journal

    Volume 16, Issue 42, November 8, 2010, Pages: 12701–12709, Dr. Aldi Asmadi, Dr. John Kendrick and Dr. Frank J. J. Leusen

    Version of Record online : 20 SEP 2010, DOI: 10.1002/chem.200903227

  15. 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

  16. The Effect of Inner Orbital Splitting on the Thermodynamic Properties of Transition Metal Compounds and Coordination Complexes

    Progress in Inorganic Chemistry, Volume 1

    Philip George, Donald S. Mcclure, Pages: 381–463, 2007

    Published Online : 9 MAR 2007, DOI: 10.1002/9780470166024.ch6

  17. Molecular Recognition and Crystal Energy Landscapes: An X-ray and Computational Study of Caffeine and Other Methylxanthines

    Chemistry - A European Journal

    Volume 11, Issue 1, December 17, 2004, Pages: 271–279, Lucia Carlucci and Angelo Gavezzotti

    Version of Record online : 18 NOV 2004, DOI: 10.1002/chem.200400499

  18. Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 2, March/April 2014, Pages: 127–144, Georg Jansen

    Version of Record online : 22 AUG 2013, DOI: 10.1002/wcms.1164

  19. On the Crystal Chemistry of Alkali Metal Oxocobaltates

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 638, Issue 12-13, October 2012, Pages: 1932–1957, Prof. Dr. Hanskarl Müller-Buschbaum

    Version of Record online : 11 JUN 2012, DOI: 10.1002/zaac.201200076

  20. Born Model Calculation of Enthalpies of Solution in CaF2

    Journal of the American Ceramic Society

    Volume 50, Issue 12, December 1967, Pages: 648–652, A. D. FRANKLIN

    Version of Record online : 2 JUN 2006, DOI: 10.1111/j.1151-2916.1967.tb15020.x