Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

15 January 2004

Volume 25, Issue 1

Pages i–i, 1–151

  1. Announcement

    1. Top of page
    2. Announcement
    3. Erratum
    1. You have free access to this content
      Announcement (page i)

      North American Editorship

      Article first published online: 17 NOV 2003 | DOI: 10.1002/jcc.10409

    1. CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations (pages 1–16)

      Sandeep Patel and Charles L. Brooks III

      Article first published online: 24 OCT 2003 | DOI: 10.1002/jcc.10355

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    2. Peptide backbone reconstruction using dead-end elimination and a knowledge-based forcefield (pages 16–27)

      Stewart A. Adcock

      Article first published online: 31 OCT 2003 | DOI: 10.1002/jcc.10314

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    3. Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods (pages 28–40)

      Nandou Lu, David A. Kofke and Thomas B. Woolf

      Article first published online: 31 OCT 2003 | DOI: 10.1002/jcc.10369

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    4. Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers (pages 40–50)

      Luc Claes, Jean-Pierre François and Michael S. Deleuze

      Article first published online: 31 OCT 2003 | DOI: 10.1002/jcc.10366

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    5. DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compounds (pages 51–60)

      Haruhiko Fukaya and Taizo Ono

      Article first published online: 3 NOV 2003 | DOI: 10.1002/jcc.10339

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    6. Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains (pages 61–71)

      Michael J. McQuaid, Huai Sun and David Rigby

      Article first published online: 3 NOV 2003 | DOI: 10.1002/jcc.10316

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    7. Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl (pages 72–82)

      Li Sheng, Ze-Sheng Li, Jing-Yao Liu, Jing-Fa Xiao and Chia-Chung Sun

      Article first published online: 3 NOV 2003 | DOI: 10.1002/jcc.10305

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    8. Systematic quantum chemical study of DNA-base tautomers (pages 83–99)

      M. Piacenza and S. Grimme

      Article first published online: 3 NOV 2003 | DOI: 10.1002/jcc.10365

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    9. Testing electronic structure methods for describing intermolecular H · · · H interactions in supramolecular chemistry (pages 99–105)

      Ricard Casadesús, Miquel Moreno, àngels González-Lafont, José M. Lluch and Matthew P. Repasky

      Article first published online: 5 NOV 2003 | DOI: 10.1002/jcc.10371

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    10. New reaction simulator “LUMMOX” and its application for prediction of catalytic activities (pages 106–111)

      Takao Motoki and Akinobu Shiga

      Article first published online: 5 NOV 2003 | DOI: 10.1002/jcc.10359

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    11. Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials (pages 112–122)

      M. Preuss, W. G. Schmidt, K. Seino, J. Furthmüller and F. Bechstedt

      Article first published online: 5 NOV 2003 | DOI: 10.1002/jcc.10372

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    12. Semiempirical PM5 molecular orbital study on chlorophylls and bacteriochlorophylls: Comparison of semiempirical, ab initio, and density functional results (pages 123–138)

      Juha Linnanto and Jouko Korppi-Tommola

      Article first published online: 5 NOV 2003 | DOI: 10.1002/jcc.10344

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    13. Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens (pages 138–150)

      Ivan Tubert-Brohman, Cristiano Ruch Werneck Guimarães, Matthew P. Repasky and William L. Jorgensen

      Article first published online: 5 NOV 2003 | DOI: 10.1002/jcc.10356

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  3. Erratum

    1. Top of page
    2. Announcement
    3. Erratum
    1. You have free access to this content
      Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer (page 151)

      Bülent Balata and Viktorya Aviyente

      Article first published online: 10 NOV 2003 | DOI: 10.1002/jcc.10401

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