Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

October 1992

Volume 13, Issue 8

Pages fmi–fmi, 919–1035

  1. Masthead

    1. Top of page
    2. Masthead
    3. Articles
    1. Masthead (page fmi)

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130801

  2. Articles

    1. Top of page
    2. Masthead
    3. Articles
    1. Theoretical studies of organometallic compounds. I. All electron and pseudopotential calculations of Ti(CH3)nCl4 − n (n = 0–4) (pages 919–934)

      Volker Jonas, Gernot Frenking and Manfred T. Reetz

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130802

    2. Theoretical studies of organometallic compounds. II. All electron and pseudopotential calculations of M(CH3)nCl4 − n (M = C, Si, Ge, Sn, Pb; n = 0–4) (pages 935–943)

      Volker Jonas, Gernot Frenking and Manfred T. Reetz

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130803

    3. Correlated molecular and multicenter multipole moments in ground and excited states from multiple reference double-excitation configuration interaction calculations (pages 944–951)

      Szczepan Roszak, W. Andrzej Sokalski and Joyce J. Kaufman

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130804

    4. Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models (pages 952–962)

      Shuichi Miyamoto and Peter A. Kollman

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130805

    5. Derivation of fluorine and hydrogen atom parameters using liquid simulations (pages 963–970)

      Craig A. Gough, Stephen E. Debolt and Peter A. Kollman

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130806

    6. How transferable are hydrogen parameters in molecular mechanics calculations? (pages 971–978)

      David L. Veenstra, David M. Ferguson and Peter A. Kollman

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130807

    7. Molecular electrostatic potentials and partial atomic charges from correlated wave functions: Applications to the electronic ground and excited states of 3-methylindole (pages 979–989)

      John D. Westbrook, Ronald M. Levy and Karsten Krogh-Jespersen

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130808

    8. Rapid estimation of charge distribution. II. Heteroatoms (pages 990–996)

      John J. Houser and Gilles Klopman

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130809

    9. Does CHmath image prefer a C2v rather than a Cs structure? (pages 997–1003)

      Paul Von Ragué Schleyer and José Walkimar De M. Carneiro

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130810

    10. Extended Koopmans' theorem: Approximate ionization energies from MCSCF wave functions (pages 1004–1010)

      Robert C. Morrison and Guanghua Liu

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130811

    11. THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method (pages 1011–1021)

      Shankar Kumar, John M. Rosenberg, Djamal Bouzida, Robert H. Swendsen and Peter A. Kollman

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130812

    12. Molecular dynamics on a distributed-memory multiprocessor (pages 1022–1035)

      S.L. Lin, J. Mellor-Crummey, B.M. Pettitt and G.N. Phillips Jr.

      Article first published online: 7 SEP 2004 | DOI: 10.1002/jcc.540130813

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