Search Results

There are 12854 results for: content related to: Van der Waals density functional theory with applications

  1. Soft cohesive forces

    International Journal of Quantum Chemistry

    Volume 101, Issue 5, 2005, Pages: 579–598, John F. Dobson, Jun Wang, Bradley P. Dinte, Keith McLennan and Hung M. Le

    Version of Record online : 13 OCT 2004, DOI: 10.1002/qua.20314

  2. High-level ab initio methods for calculation of potential energy surfaces of van der Waals complexes

    International Journal of Quantum Chemistry

    Volume 98, Issue 4, 2004, Pages: 388–408, Timothy J. Giese and Darrin M. York

    Version of Record online : 23 MAR 2004, DOI: 10.1002/qua.20074

  3. Polymeric Bio-Inspired Dry Adhesives: Van der Waals or Electrostatic Interactions?

    Macromolecular Reaction Engineering

    Volume 7, Issue 11, November 2013, Pages: 588–608, Hadi Izadi and Alexander Penlidis

    Version of Record online : 4 SEP 2013, DOI: 10.1002/mren.201300146

  4. van der Waals corrected density functional calculations of the adsorption of benzene on the Cu (111) surface

    Journal of Computational Chemistry

    Volume 35, Issue 31, December 5, 2014, Pages: 2263–2271, Damien J. Carter and Andrew L. Rohl

    Version of Record online : 6 OCT 2014, DOI: 10.1002/jcc.23745

  5. Helium-fullerene pair interactions: An ab initio study by perturbation theory and coupled cluster methods

    International Journal of Quantum Chemistry

    Volume 111, Issue 2, February 2011, Pages: 416–429, A. J. C. Varandas

    Version of Record online : 8 SEP 2010, DOI: 10.1002/qua.22749

  6. A novel set of β-N-biaryl ether sulfonamide hydroxamates as potential MMPs inhibitors: Molecular dynamics simulations and molecular properties evaluation

    International Journal of Quantum Chemistry

    Volume 112, Issue 20, 15 October 2012, Pages: 3374–3389, Kely Medeiros Turra, Kerly Fernanda Mesquita Pasqualoto and Silvia Berlanga de Moraes Barros

    Version of Record online : 19 JUN 2012, DOI: 10.1002/qua.24222

  7. Beta-decomposition for the volume and area of the union of three-dimensional balls and their offsets

    Journal of Computational Chemistry

    Volume 33, Issue 13, 15 May 2012, Pages: 1252–1273, Deok-Soo Kim, Joonghyun Ryu, Hayong Shin and Youngsong Cho

    Version of Record online : 7 MAR 2012, DOI: 10.1002/jcc.22956

  8. Establishing Consistent van der Waals Volumes of Polyatomic Ions from Crystal Structures

    ChemPhysChem

    Volume 14, Issue 14, October 7, 2013, Pages: 3221–3226, Dr. Witali Beichel, Dr. Philipp Eiden and Prof. Dr. Ingo Krossing

    Version of Record online : 16 AUG 2013, DOI: 10.1002/cphc.201300659

  9. You have free access to this content
    Mixed Valence Tin Oxides as Novel van der Waals Materials: Theoretical Predictions and Potential Applications

    Advanced Energy Materials

    Volume 6, Issue 1, January 7, 2016, Junjie Wang, Naoto Umezawa and Hideo Hosono

    Version of Record online : 15 OCT 2015, DOI: 10.1002/aenm.201501190

  10. On the van der Waals interactions and the stability of polypeptide chains in helical conformations

    International Journal of Quantum Chemistry

    Volume 115, Issue 22, November 15, 2015, Pages: 1613–1620, Jorge Nochebuena, Ana Ramírez and Joel Ireta

    Version of Record online : 19 AUG 2015, DOI: 10.1002/qua.24993

  11. Formation and physical characteristics of van der Waals molecules, cations, and anions: Estimates of complete basis set values

    International Journal of Quantum Chemistry

    Volume 104, Issue 1, 2005, Pages: 52–63, Rudolf Zahradník and Libus̆e S̆roubková

    Version of Record online : 4 APR 2005, DOI: 10.1002/qua.20579

  12. 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

  13. Predicting adsorption enthalpies on silicalite and HZSM-5: A benchmark study on DFT strategies addressing dispersion interactions

    Journal of Computational Chemistry

    Volume 35, Issue 10, 15 April 2014, Pages: 809–819, Cheng-chau Chiu, Georgi N. Vayssilov, Alexander Genest, Armando Borgna and Notker Rösch

    Version of Record online : 18 FEB 2014, DOI: 10.1002/jcc.23558

  14. Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations

    Journal of Computational Chemistry

    Volume 33, Issue 6, 5 March 2012, Pages: 652–658, M. Kaukonen, A. Gulans, P. Havu and E. Kauppinen

    Version of Record online : 7 JAN 2012, DOI: 10.1002/jcc.22884

  15. Bound and quasi-bound states of the LiFH van der Waals molecule

    International Journal of Quantum Chemistry

    Volume 80, Issue 4-5, 2000, Pages: 916–933, R. Burcl, P. Piecuch, V. Špirko and O. Bludský

    Version of Record online : 20 OCT 2000, DOI: 10.1002/1097-461X(2000)80:4/5<916::AID-QUA41>3.0.CO;2-V

  16. Interesting periodic variations in physical and chemical properties of homonuclear diatomic molecules

    International Journal of Quantum Chemistry

    Volume 112, Issue 4, 5 February 2012, Pages: 1097–1106, C. Kamal, Arup Banerjee, Tapan K. Ghanty and Aparna Chakrabarti

    Version of Record online : 25 APR 2011, DOI: 10.1002/qua.23088

  17. Combination of scoring functions improves discrimination in protein–protein docking

    Proteins: Structure, Function, and Bioinformatics

    Volume 53, Issue 4, 1 December 2003, Pages: 840–854, John Murphy, David W. Gatchell, Jahnavi C. Prasad and Sandor Vajda

    Version of Record online : 22 OCT 2003, DOI: 10.1002/prot.10473

  18. An Energy Investigation into 1D/2D Oriented-Attachment Assemblies of 1D Ag Nanocrystals

    ChemPhysChem

    Volume 15, Issue 13, September 15, 2014, Pages: 2688–2691, Dr. Weiqiang Lv, Dr. Xuemei Yang, Dr. Wei Wang, Yinghua Niu, Dr. Zhongping Liu and Prof. Weidong He 

    Version of Record online : 20 JUN 2014, DOI: 10.1002/cphc.201402150

  19. Van der Waals Epitaxial Double Heterostructure: InAs/Single-Layer Graphene/InAs

    Advanced Materials

    Volume 25, Issue 47, December 17, 2013, Pages: 6847–6853, Young Joon Hong, Jae Won Yang, Wi Hyoung Lee, Rodney S. Ruoff, Kwang S. Kim and Takashi Fukui

    Version of Record online : 25 SEP 2013, DOI: 10.1002/adma.201302312

  20. Current Understanding of Van der Waals Effects in Realistic Materials

    Advanced Functional Materials

    Volume 25, Issue 13, April 1, 2015, Pages: 2054–2061, Alexandre Tkatchenko

    Version of Record online : 2 DEC 2014, DOI: 10.1002/adfm.201403029