Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

15 November 2000

Volume 21, Issue 14

Pages 1221–1318

    1. INDO calculations of small copper clusters and CO adsorbed on copper(100) surfaces (pages 1221–1228)

      Petter Persson, Johnny Bustad and Michael C. Zerner

      Article first published online: 31 AUG 2000 | DOI: 10.1002/1096-987X(20001115)21:14<1221::AID-JCC1>3.0.CO;2-#

    2. Van der Waals effects between hydrogen and first-row atoms in molecular mechanics (MM3/MM4) (pages 1229–1242)

      Norman L. Allinger and Kathleen A. Durkin

      Article first published online: 31 AUG 2000 | DOI: 10.1002/1096-987X(20001115)21:14<1229::AID-JCC2>3.0.CO;2-9

    3. Theoretical determination of electron affinity and ionization potential of DNA and RNA bases (pages 1243–1250)

      Nino Russo, Marirosa Toscano and André Grand

      Article first published online: 31 AUG 2000 | DOI: 10.1002/1096-987X(20001115)21:14<1243::AID-JCC3>3.0.CO;2-M

    4. Multicanonical procedure for continuum peptide models (pages 1251–1261)

      Fatih Yaşar, Tarik Çelik, Bernd A. Berg and Hagai Meirovitch

      Article first published online: 31 AUG 2000 | DOI: 10.1002/1096-987X(20001115)21:14<1251::AID-JCC4>3.0.CO;2-O

    5. Computing the superexchange electronic factor of electron transfer theory using a grid-based numerical method (pages 1262–1273)

      M. C. Wells and R. R. Lucchese

      Article first published online: 31 AUG 2000 | DOI: 10.1002/1096-987X(20001115)21:14<1262::AID-JCC5>3.0.CO;2-H

    6. Modal dynamics of proteins in water (pages 1274–1282)

      J. Elezgaray and Y. H. Sanejouand

      Article first published online: 31 AUG 2000 | DOI: 10.1002/1096-987X(20001115)21:14<1274::AID-JCC6>3.0.CO;2-7

    7. Mechanism of some 1:2 hydrogen transfer reactions through bond variation indices (pages 1283–1291)

      Sreedhara V. Rao

      Article first published online: 31 AUG 2000 | DOI: 10.1002/1096-987X(20001115)21:14<1283::AID-JCC7>3.0.CO;2-6

    8. A theoretical study of catalytic hydration reactions of ethylene (pages 1292–1304)

      Yoshinao Nakagawa, Nobuo Tajima and Kimihiko Hirao

      Article first published online: 31 AUG 2000 | DOI: 10.1002/1096-987X(20001115)21:14<1292::AID-JCC8>3.0.CO;2-5

    9. Kinetics of the hydrogen abstraction reactions of 1,1- and 1,2-difluoroethane with hydroxyl radical: an ab initio study (pages 1305–1318)

      Asit K. Chandra, Tadafumi Uchimaru and Masaaki Sugie

      Article first published online: 31 AUG 2000 | DOI: 10.1002/1096-987X(20001115)21:14<1305::AID-JCC9>3.0.CO;2-#

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