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Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

June 1996

Volume 17, Issue 8

Pages fmi–fmi, 919–1084

  1. Masthead

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

      Article first published online: 19 NOV 2004 | DOI: 10.1002/jcc.540170801

    1. Decoupling approximations for quantum vibrational predissociation dynamics: The tests on the low-level golden rule approaches for some rare gas—Cl2, ICl complexes (pages 919–930)

      A. A. Buchachenko, A. Yu. Baisogolov and N. F. Stepanov

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<919::AID-JCC1>3.0.CO;2-U

    2. Enantioselective binding of α-pinene and of some cyclohexanetriol derivatives by cyclodextrin hosts: A molecular modeling study (pages 931–939)

      Delbert R. Black, Craig G. Parker, S. Scott Zimmerman and Milton L. Lee

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<931::AID-JCC2>3.0.CO;2-S

    3. Parameter analysis and refinement toolkit system and its application in MM3 parameterization for phosphine and its derivatives (pages 940–953)

      Guyan Liang, Peter C. Fox and J. Phillip Bowen

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<940::AID-JCC3>3.0.CO;2-R

    4. Sum and density of states of polyatomic systems with hindered rotors (pages 954–961)

      Wendell Forst

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<954::AID-JCC4>3.0.CO;2-Q

    5. Numerical calculation of molecular surface area. I. Assessment of errors (pages 962–969)

      Andrey A. Bliznyuk and Jill E. Gready

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<962::AID-JCC5>3.0.CO;2-P

    6. Numerical calculation of molecular surface area. II. Speed of calculation (pages 970–975)

      Andrey A. Bliznyuk and Jill E. Gready

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<970::AID-JCC6>3.0.CO;2-O

    7. Fast adaptive multipole method for computation of electrostatic energy in simulations of polyelectrolyte DNA (pages 976–991)

      Marcia O. Fenley, Wilma K. Olson, Kiat Chua and Alexander H. Boschitsch

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<976::AID-JCC7>3.0.CO;2-O

    8. Portable, parallel transformation: Distributed-Memory approach (pages 992–1001)

      Lawrence A. Covick and Kenneth M. Sando

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<992::AID-JCC8>3.0.CO;2-M

    9. Loop problem in proteins: Developments on Monte Carlo simulated annealing approach (pages 1002–1012)

      Louis Carlacci and S. Walter Englander

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<1002::AID-JCC9>3.0.CO;2-Y

    10. Molecular mechanics simulation studies of dienoic hydrocarbons: From alkenes to 1-Palmitoyl-2-linoleoyl-phosphatidylcholines (pages 1013–1024)

      Shusen Li and Ching-Hsien Huang

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<1013::AID-JCC10>3.0.CO;2-F

    11. Lattice modeling: Accuracy of energy calculations (pages 1025–1032)

      Boris A. Reva, Michel F. Sanner, Arthur J. Olson and Alexei V. Finkelstein

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<1025::AID-JCC11>3.0.CO;2-D

    12. Electrostatic multipole representation of a polypeptide chain: An algorithm for simulation of polypeptide properties (pages 1033–1055)

      Rohit V. Pappu, William J. Schneller and David L. Weaver

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<1033::AID-JCC12>3.0.CO;2-F

    13. Applications of spectral-Representation model as a potential method for Cu clusters (pages 1056–1067)

      Hiroshi Tatewaki, Shinichi Katsuki, Yoshiko Sakai and Eisaku Miyoshi

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<1056::AID-JCC13>3.0.CO;2-C

    14. Parametrization of GROMOS force field for oligosaccharides and assessment of efficiency of molecular dynamics simulations (pages 1068–1084)

      Karl-Heinz Ott and Bernd Meyer

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199606)17:8<1068::AID-JCC14>3.0.CO;2-A

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