Journal of Computational Chemistry

Copyright © 2012 Wiley Periodicals, Inc., A Wiley Company

Cover image for Journal of Computational Chemistry

30 April 2002

Volume 23, Issue 6

Pages 585–684

    1. Ab initio conformational studies on diols and binary diol-water systems using DFT methods. Intramolecular hydrogen bonding and 1:1 complex formation with water (pages 585–599)

      Roger A. Klein

      Article first published online: 14 MAR 2002 | DOI: 10.1002/jcc.10053

    2. Novel computer program for fast exact calculation of accessible and molecular surface areas and average surface curvature (pages 600–609)

      Oleg V. Tsodikov, M. Thomas Record Jr. and Yuri V. Sergeev

      Article first published online: 14 MAR 2002 | DOI: 10.1002/jcc.10061

    3. Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method (pages 610–624)

      Nicolas Ferré, Xavier Assfeld and Jean-Louis Rivail

      Article first published online: 14 MAR 2002 | DOI: 10.1002/jcc.10058

    4. Theoretical study on the mechanism of the 1CHCl + NO reaction (pages 625–649)

      Jian-Jun Liu, Yi-Hong Ding, Yu-Guo Tao, Ji-Kang Feng and Chia-Chung Sun

      Article first published online: 14 MAR 2002 | DOI: 10.1002/jcc.10057

    5. Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (pages 650–661)

      Emma Langella, Nadia Rega, Roberto Improta, Orlando Crescenzi and Vincenzo Barone

      Article first published online: 14 MAR 2002 | DOI: 10.1002/jcc.10065

    6. Density functional theory for efficient ab initio molecular dynamics simulations in solution (pages 662–666)

      Jean-Luc Fattebert and François Gygi

      Article first published online: 18 MAR 2002 | DOI: 10.1002/jcc.10069

    7. Computation of pressure components due to Class II force fields (pages 667–672)

      John E. Carpenter

      Article first published online: 18 MAR 2002 | DOI: 10.1002/jcc.10070

    8. Multiple grid methods for classical molecular dynamics (pages 673–684)

      Robert D. Skeel, Ismail Tezcan and David J. Hardy

      Article first published online: 18 MAR 2002 | DOI: 10.1002/jcc.10072

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