International Journal of Quantum Chemistry

Cover image for International Journal of Quantum Chemistry

Special Issue: Proceedings of the International Sanibel Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology

2002

Volume 90, Issue 4-5

Pages 1265–1554

Issue edited by: Yngve Öhrn, John Sabin

    1. Introduction (page 1265)

      Version of Record online: 16 OCT 2002 | DOI: 10.1002/qua.10428

    2. List of participants (pages 1266–1288)

      Version of Record online: 29 OCT 2002 | DOI: 10.1002/qua.10445

    3. Designer polynomials, discrete variable representations, and the Schrödinger equation (pages 1289–1294)

      Charles A. Weatherford, Eddie Red and Albert Wynn III

      Version of Record online: 9 OCT 2002 | DOI: 10.1002/qua.10356

    4. HF–CC model for atoms and molecules (pages 1295–1308)

      E. Clementi and G. Corongiu

      Version of Record online: 19 SEP 2002 | DOI: 10.1002/qua.10353

    5. Nonsymmetrical perturbation theory for improving coupled-cluster wave functions (pages 1309–1320)

      Péter R. Surján, Ágnes Szabados and Zsolt Szekeres

      Version of Record online: 8 OCT 2002 | DOI: 10.1002/qua.10382

    6. Quantum random walks on the set of contingency tables (pages 1321–1325)

      Ryuichi Sawae, Toshio Sakata, Kenichi Takarabe, Minaru Tei, Youichi Mizuno, Yoshiyuki Mori and Yoshinori Manmoto

      Version of Record online: 18 OCT 2002 | DOI: 10.1002/qua.10383

    7. Electronic excitations and first hyperpolarizability of 2-methyl-4-nitroaniline clusters (pages 1378–1387)

      Maxime Guillaume, Edith Botek, Benoît Champagne, Frédéric Castet and Laurent Ducasse

      Version of Record online: 9 SEP 2002 | DOI: 10.1002/qua.10355

    8. Quadricyclane radical cation isomerization reactions: A theoretical study (pages 1388–1395)

      Per-Erik Larsson, Nessima Salhi-Benachenhou, Xicheng Dong and Sten Lunell

      Version of Record online: 19 SEP 2002 | DOI: 10.1002/qua.10365

    9. Substituent effects on the electronic structure and pKa of benzoic acid (pages 1396–1403)

      Chad A. Hollingsworth, Paul G. Seybold and Christopher M. Hadad

      Version of Record online: 19 SEP 2002 | DOI: 10.1002/qua.10362

    10. Hydrogen-bonding effects on electronic g-tensors of semiquinone anion radicals: Relativistic density functional investigation (pages 1404–1413)

      Konstantin M. Neyman, Dmitri I. Ganyushin, Žilvinas Rinkevičius and Notker Rösch

      Version of Record online: 9 SEP 2002 | DOI: 10.1002/qua.10354

    11. Explicitly correlated SCF study of anharmonic vibrations in (H2O)2 (pages 1414–1420)

      Donald D. Shillady, John Craig, Sarah Rutan and Bijan Rao

      Version of Record online: 16 OCT 2002 | DOI: 10.1002/qua.10348

    12. Structures and properties of the hydrides of light elements (pages 1421–1427)

      Garry T. Smith, Vedene H. Smith Jr. and Alexei M. Frolov

      Version of Record online: 9 SEP 2002 | DOI: 10.1002/qua.10349

    13. Symmetry anomaly in disubstituted benzenes (pages 1428–1439)

      J.-M. André, J. L. Brédas, V. Coropceanu and R. J. Silbey

      Version of Record online: 8 OCT 2002 | DOI: 10.1002/qua.10379

    14. Structure and relative energies of the conformers of n-butyl cyanide and 5-hexynenitrile (pages 1440–1447)

      Karissa A. Atticks, Robert K. Bohn and H. Harvey Michels

      Version of Record online: 8 OCT 2002 | DOI: 10.1002/qua.10360

    15. Influence of many-body interactions on resistance of a grain boundary with respect to a sliding shift (pages 1448–1456)

      Simon Dorfman, David Fuks, Luiz A. C. Malbouisson, Kleber C. Mundim and Donald E. Ellis

      Version of Record online: 10 SEP 2002 | DOI: 10.1002/qua.10357

    16. Site preference occupation of Ti, Ni, and Cr in Fe3Al compound (pages 1478–1490)

      David Fuks, Simon Dorfman, Vlad Liubich and Larisa Kutsenko

      Version of Record online: 10 SEP 2002 | DOI: 10.1002/qua.10358

    17. Environment effects on chemical reactivity of heme proteins (pages 1505–1514)

      Damián A. Scherlis, Marcelo A. Martí, Pablo Ordejón and Darío A. Estrin

      Version of Record online: 19 SEP 2002 | DOI: 10.1002/qua.10361

    18. Electron binding energies of nucleobases and nucleotides (pages 1547–1554)

      O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz

      Version of Record online: 8 OCT 2002 | DOI: 10.1002/qua.10380

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