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There are 4211891 results for: content related to: Ab Initio Molecular Dynamics Studies of Conjugated Dienes on Semiconductor Surfaces

  1. Scalable fine-grained parallelization of plane-wave–based ab initio molecular dynamics for large supercomputers

    Journal of Computational Chemistry

    Volume 25, Issue 16, December 2004, Pages: 2006–2022, Ramkumar V. Vadali, Yan Shi, Sameer Kumar, Laxmikant V. Kale, Mark E. Tuckerman and Glenn J. Martyna

    Version of Record online : 7 OCT 2004, DOI: 10.1002/jcc.20113

  2. Nonequilibrium Molecular Dynamics

    Reviews in Computational Chemistry, Volume 14

    Christopher J. Mundy, Sundaram Balasubramanian, Ken Bagchi, Mark E. Tuckerman, Glenn J. Martyna, Michael L. Klein, Pages: 291–397, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125915.ch5

  3. Formation of Organic Nanostructures on Semiconductor Surfaces

    Functionalization of Semiconductor Surfaces

    Md. Zakir Hossain, Maki Kawai, Pages: 277–300, 2012

    Published Online : 20 MAR 2012, DOI: 10.1002/9781118199770.ch10

  4. Cross Reactions of HL-A Antibodies. VI. Dissection of a Complex Serum

    Tissue Antigens

    Volume 3, Issue 4, July 1973, Pages: 195–203, Setsuko Y. Eguro, Martin E. Dorf and D. B. Amos

    Version of Record online : 9 OCT 2008, DOI: 10.1111/j.1399-0039.1973.tb00994.x

  5. Ab Initio Molecular Dynamics

    Computational Methods in Catalysis and Materials Science: An Introduction for Scientists and Engineers

    Rutger A. van Santen, Philippe Sautet, Pages: 93–120, 2009

    Published Online : 24 JUN 2009, DOI: 10.1002/9783527625482.ch6

  6. Pericyclic Reactions of Organic Molecules at Semiconductor Surfaces

    Functionalization of Semiconductor Surfaces

    Keith T. Wong, Stacey F. Bent, Pages: 51–88, 2012

    Published Online : 20 MAR 2012, DOI: 10.1002/9781118199770.ch4

  7. Car–Parrinello molecular dynamics

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 4, July/August 2012, Pages: 604–612, Jürg Hutter

    Version of Record online : 15 SEP 2011, DOI: 10.1002/wcms.90

  8. Dative Bonding of Organic Molecules

    Functionalization of Semiconductor Surfaces

    Young Hwan Min, Hangil Lee, Do Hwan Kim, Sehun Kim, Pages: 193–231, 2012

    Published Online : 20 MAR 2012, DOI: 10.1002/9781118199770.ch8

  9. Spectroscopic fingerprints of toroidal nuclear quantum delocalization via ab initio path integral simulations

    Journal of Computational Chemistry

    Volume 34, Issue 10, 5 April 2013, Pages: 827–835, Ole Schütt and Daniel Sebastiani

    Version of Record online : 28 DEC 2012, DOI: 10.1002/jcc.23206

  10. Structures of Semiconductor Surfaces and Origins of Surface Reactivity with Organic Molecules

    Functionalization of Semiconductor Surfaces

    Yongquan Qu, Keli Han, Pages: 27–49, 2012

    Published Online : 20 MAR 2012, DOI: 10.1002/9781118199770.ch3

  11. Nitric Acid Dissociation at an Aqueous Surface: Occurrence and Mechanism

    Israel Journal of Chemistry

    Volume 49, Issue 2, July 2009, Pages: 251–259, Shuzhi Wang, Roberto Bianco and James T. Hynes

    Version of Record online : 10 MAR 2010, DOI: 10.1560/IJC.49.2.251

  12. Efficient Evaluation of Nonlocal Pseudopotentials via Euler Exponential Spline Interpolation

    ChemPhysChem

    Volume 6, Issue 9, September 12, 2005, Pages: 1827–1835, Hee-Seung Lee, Mark E. Tuckerman and Glenn J. Martyna

    Version of Record online : 5 SEP 2005, DOI: 10.1002/cphc.200500123

  13. Proton Defect Solvation and Dynamics in Aqueous Acid and Base

    Angewandte Chemie

    Volume 124, Issue 44, October 29, 2012, Pages: 11191–11194, Dr. Seyit Kale and Prof.Dr. Judith Herzfeld

    Version of Record online : 4 OCT 2012, DOI: 10.1002/ange.201203568

  14. Rigid-body dynamics in the isothermal-isobaric ensemble: A test on the accuracy and computational efficiency

    Journal of Computational Chemistry

    Volume 24, Issue 8, June 2003, Pages: 920–930, Wataru Shinoda and Masuhiro Mikami

    Version of Record online : 11 APR 2003, DOI: 10.1002/jcc.10249

  15. Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations

    ChemPhysChem

    Volume 7, Issue 9, September 11, 2006, Pages: 1848–1870, Dominik Marx

    Version of Record online : 24 AUG 2006, DOI: 10.1002/cphc.200600128

    Corrected by:

    Addendum: Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations

    Vol. 8, Issue 2, 209–210, Version of Record online: 26 JAN 2007

  16. Proton Defect Solvation and Dynamics in Aqueous Acid and Base

    Angewandte Chemie International Edition

    Volume 51, Issue 44, October 29, 2012, Pages: 11029–11032, Dr. Seyit Kale and Prof.Dr. Judith Herzfeld

    Version of Record online : 4 OCT 2012, DOI: 10.1002/anie.201203568

  17. Influence of Functional Groups in Substituted Aromatic Molecules on the Selection of Reaction Channel in Semiconductor Surface Functionalization

    Functionalization of Semiconductor Surfaces

    Franklin (Feng) Tao, Steven L. Bernasek, Pages: 105–161, 2012

    Published Online : 20 MAR 2012, DOI: 10.1002/9781118199770.ch6

  18. Nineteenth-Century American Theory of the Short Story: the Dual Tradition

    Orbis Litterarum

    Volume 34, Issue 4, December 1979, Pages: 314–330, Walter Evans

    Version of Record online : 1 JUN 2007, DOI: 10.1111/j.1600-0730.1979.tb00549.x

  19. Large-scale DFT calculations in implicit solvent—A case study on the T4 lysozyme L99A/M102Q protein

    International Journal of Quantum Chemistry

    Volume 113, Issue 6, 15 March 2013, Pages: 771–785, Jacek Dziedzic, Stephen J. Fox, Thomas Fox, Christofer S. Tautermann and Chris-Kriton Skylaris

    Version of Record online : 28 MAR 2012, DOI: 10.1002/qua.24075

  20. Simple algorithm for isothermal–isobaric molecular dynamics

    Journal of Computational Chemistry

    Volume 25, Issue 5, 15 April 2004, Pages: 749–761, Harry A. Stern

    Version of Record online : 17 FEB 2004, DOI: 10.1002/jcc.20001