Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

February 1997

Volume 18, Issue 3

Pages 301–448

    1. Approximate molecular electrostatic potentials from semiempirical wavefunctions (pages 301–312)

      Matthias Krack, Andreas M. Köster and Karl Jug

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199702)18:3<301::AID-JCC1>3.0.CO;2-Y

    2. Study of solvent effects by means of averaged solvent electrostatic potentials obtained from molecular dynamics data (pages 313–322)

      M. L. Sanchez, M. A. Aguilar and F. J. Olivares del Valle

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199702)18:3<313::AID-JCC2>3.0.CO;2-X

    3. Prediction of peptide conformation: The adaptive simulated annealing approach (pages 323–329)

      Zhiqiang Wang and Ruth Pachter

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199702)18:3<323::AID-JCC3>3.0.CO;2-W

    4. Ab initio and density functional study of the conformational space of 1C4 α-L-fucose (pages 330–342)

      Gabor I. Csonka, Krisztina Éliás and Imre G. Csizmadia

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199702)18:3<330::AID-JCC4>3.0.CO;2-V

    5. Basis set approach to solution of poisson equation for small molecules immersed in solvent (pages 343–350)

      Laurent David and Martin J. Field

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199702)18:3<343::AID-JCC5>3.0.CO;2-U

    6. An improved force field for conformational analysis of sulfated polysaccharides (pages 351–367)

      Dino R. Ferro, Paolo Pumilia and Massimo Ragazzi

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199702)18:3<351::AID-JCC6>3.0.CO;2-T

    7. A potential function for computer simulation studies of proton transfer in acetylacetone (pages 368–380)

      Konrad Hinsen and Benoît Roux

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199702)18:3<368::AID-JCC7>3.0.CO;2-S

    8. Monte Carlo simulations of Na atoms in dynamically disordered Ar systems: Solid, liquid, and critical-point fluid Ar (pages 381–392)

      Mario E. Fajardo and Jerry A. Boatz

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199702)18:3<381::AID-JCC8>3.0.CO;2-Q

    9. Energy minimization of rigid-geometry polypeptides with exactly closed disulfide loops (pages 403–415)

      K. D. Gibson and H. A. Scheraga

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199702)18:3<403::AID-JCC10>3.0.CO;2-J

    10. Topological analysis of electron density distribution taken from a pseudopotential calculation (pages 416–429)

      Sergei F. Vyboishchikov, Anibal Sierraalta and Gernot Frenking

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199702)18:3<416::AID-JCC11>3.0.CO;2-G

    11. A massively parallel multireference configuration interaction program: The parallel COLUMBUS program (pages 430–448)

      Holger Dachsel, Hans Lischka, Ron Shepard, Jaroslaw Nieplocha and Robert J. Harrison

      Version of Record online: 7 DEC 1998 | DOI: 10.1002/(SICI)1096-987X(199702)18:3<430::AID-JCC12>3.0.CO;2-M

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