Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

30 January 2001

Volume 22, Issue 2

Pages 135–263

    1. Role of the anomeric effect in methanediamines in the gas phase and aqueous solutions (pages 135–150)

      Luis Carballeira and Ignacio Pérez–Juste

      Article first published online: 13 DEC 2000 | DOI: 10.1002/1096-987X(20010130)22:2<135::AID-JCC1>3.0.CO;2-O

    2. Distorted silicon hydrides— a comparative study with various density functionals (pages 151–161)

      Thomas Krüger and Alexander F. Sax

      Article first published online: 13 DEC 2000 | DOI: 10.1002/1096-987X(20010130)22:2<151::AID-JCC2>3.0.CO;2-V

    3. MCDP: an advanced tool to simulate comb-like polymers (pages 162–171)

      Salvador León, Carlos Alemán, Francesc Escalé and Manuel Laso

      Article first published online: 13 DEC 2000 | DOI: 10.1002/1096-987X(20010130)22:2<162::AID-JCC3>3.0.CO;2-O

    4. Practical aspects of computational chemistry calculations through PC networks: the RAMSES–Beowulf implementation (pages 172–177)

      Daniel Beuve–Mery, Mehdi Rahman, Philippe Ducarme and Robert Brasseur

      Article first published online: 13 DEC 2000 | DOI: 10.1002/1096-987X(20010130)22:2<172::AID-JCC4>3.0.CO;2-K

    5. Modification of the integral isoconversional method to account for variation in the activation energy (pages 178–183)

      Sergey Vyazovkin

      Article first published online: 13 DEC 2000 | DOI: 10.1002/1096-987X(20010130)22:2<178::AID-JCC5>3.0.CO;2-#

    6. An adaptive treecode for computing nonbonded potential energy in classical molecular systems (pages 184–195)

      Zhong-Hui Duan and Robert Krasny

      Article first published online: 13 DEC 2000 | DOI: 10.1002/1096-987X(20010130)22:2<184::AID-JCC6>3.0.CO;2-7

    7. Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces (pages 196–207)

      Béla Paizs, Pedro Salvador, Attila G. Császár, Miquel Duran and Sándor Suhai

      Article first published online: 13 DEC 2000 | DOI: 10.1002/1096-987X(20010130)22:2<196::AID-JCC7>3.0.CO;2-Y

    8. Lattice sum calculations for 1/rp interactions via multipole expansions and Euler summation (pages 208–215)

      Don Steiger and Rainer Glaser

      Article first published online: 13 DEC 2000 | DOI: 10.1002/1096-987X(20010130)22:2<208::AID-JCC8>3.0.CO;2-V

    9. The para-didehydropyridine, para-didehydropyridinium, and related biradicals—a contribution to the chemistry of enediyne antitumor drugs (pages 216–229)

      Elfi Kraka and Dieter Cremer

      Article first published online: 13 DEC 2000 | DOI: 10.1002/1096-987X(20010130)22:2<216::AID-JCC9>3.0.CO;2-X

    10. Density functional finite cluster method for polarizability of large BeN three-dimensional systems (pages 230–240)

      Didier Bégué and Claude Pouchan

      Article first published online: 13 DEC 2000 | DOI: 10.1002/1096-987X(20010130)22:2<230::AID-JCC10>3.0.CO;2-J

    11. Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy (pages 241–254)

      Sándor Kristyán and Gábor I. Csonka

      Article first published online: 13 DEC 2000 | DOI: 10.1002/1096-987X(20010130)22:2<241::AID-JCC11>3.0.CO;2-C

    12. TGSA: A molecular superposition program based on topo-geometrical considerations (pages 255–263)

      Xavier Gironés, David Robert and Ramon Carbó–Dorca

      Article first published online: 13 DEC 2000 | DOI: 10.1002/1096-987X(20010130)22:2<255::AID-JCC12>3.0.CO;2-2

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