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Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

15 January 1996

Volume 17, Issue 1

Pages fmi–fmi, 1–132

  1. Masthead

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

      Article first published online: 19 NOV 2004 | DOI: 10.1002/jcc.540170101

    1. Potential derived charges using a geodesic point selection scheme (pages 1–18)

      Mark A. Spackman

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19960115)17:1<1::AID-JCC1>3.0.CO;2-V

    2. A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water (pages 19–29)

      I. Tuñón, M. T. C. Martins-Costa, C. Millot, M. F. Ruiz-López and J. L. Rivail

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19960115)17:1<19::AID-JCC2>3.0.CO;2-3

    3. Superacidity of neutral Brönsted acids in gas phase (pages 30–41)

      Peeter Burk, Ilmar A. Koppel, Ivar Koppel, Lev M. Yagupolskii and Robert W. Taft

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19960115)17:1<30::AID-JCC3>3.0.CO;2-1

    4. Relative stability of the 3A2, 1A2, and 1A1 states of phenylnitrene: A difference-dedicated configuration interaction calculation (pages 42–48)

      O. Castell, V. M. García, C. Bo and R. Caballol

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19960115)17:1<42::AID-JCC4>3.0.CO;2-0

    5. Using redundant internal coordinates to optimize equilibrium geometries and transition states (pages 49–56)

      Chunyang Peng, Philippe Y. Ayala, H. Bernhard Schlegel and Michael J. Frisch

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0

    6. Analytical first derivatives of molecular surfaces with respect to nuclear coordinates (pages 57–73)

      Maurizio Cossi, Benedetta Mennucci and Roberto Cammi

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19960115)17:1<57::AID-JCC6>3.0.CO;2-#

    7. Performance analysis of the double-iterated Kalman filter for molecular structure estimation (pages 74–86)

      D. Delfini, C. Nicolini and E. A. Carrara

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19960115)17:1<74::AID-JCC7>3.0.CO;2-Y

    8. Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches (pages 87–108)

      Dirk Bakowies and Walter Thiel

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19960115)17:1<87::AID-JCC8>3.0.CO;2-X

    9. Toward high-performance computational chemistry: I. Scalable Fock matrix construction algorithms (pages 109–123)

      Ian T. Foster, Jeffrey L. Tilson, Albert F. Wagner, Ron L. Shepard, Robert J. Harrison, Rick A. Kendall and Rik J. Littlefield

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19960115)17:1<109::AID-JCC9>3.0.CO;2-V

    10. Toward high-performance computational chemistry: II. A scalable self-consistent field program (pages 124–132)

      Robert J. Harrison, Martyn F. Guest, Rick A. Kendall, David E. Bernholdt, Adrian T. Wong, Mark Stave, James L. Anchell, Anthony C. Hess, Rik J. Littlefield, George L. Fann, Jaroslaw Nieplocha, Greg S. Thomas, David Elwood, Jeffrey L. Tilson, Ron L. Shepard, Albert F. Wagner, Ian T. Foster, Ewing Lusk and Rick Stevens

      Article first published online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(19960115)17:1<124::AID-JCC10>3.0.CO;2-N

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