Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

15 January 2006

Volume 27, Issue 1

Pages 1–123

    1. Study of peptide conformation in terms of the ABEEM/MM method (pages 1–10)

      Zhong-Zhi Yang and Qiang Zhang

      Article first published online: 18 OCT 2005 | DOI: 10.1002/jcc.20317

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    2. Accurate prediction of basicity in aqueous solution with COSMO-RS (pages 11–19)

      Frank Eckert and Andreas Klamt

      Article first published online: 18 OCT 2005 | DOI: 10.1002/jcc.20309

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    3. Toward a rational design of β-peptide structures (pages 20–38)

      Tamás Beke, Csaba Somlai and András Perczel

      Article first published online: 24 OCT 2005 | DOI: 10.1002/jcc.20299

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    4. A multireference configuration interaction method based on the separated electron pair wave functions (pages 39–47)

      Jing Ma, Shuhua Li and Wei Li

      Article first published online: 31 OCT 2005 | DOI: 10.1002/jcc.20319

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    5. Relativistic Gaussian basis sets for molecular calculations: Fully optimized single-family exponent basis sets for H[BOND]Hg (pages 48–52)

      Yoshihiro Watanabe, Hiroshi Tatewaki, Toshikatsu Koga and Osamu Matsuoka

      Article first published online: 31 OCT 2005 | DOI: 10.1002/jcc.20313

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    6. Recognition of tandem sialic acid residues by CD38: A theoretical study (pages 53–60)

      Kaori Ueno-Noto, Miki Hara-Yokoyama and Keiko Takano

      Article first published online: 31 OCT 2005 | DOI: 10.1002/jcc.20310

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    7. Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models (pages 61–71)

      Roberto L.A. Haiduke and Albérico B.F. da Silva

      Article first published online: 31 OCT 2005 | DOI: 10.1002/jcc.20321

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    8. What role do surfaces play in GB models? A new-generation of surface-generalized born model based on a novel gaussian surface for biomolecules (pages 72–89)

      Zhiyun Yu, Matthew P. Jacobson and Richard A. Friesner

      Article first published online: 31 OCT 2005 | DOI: 10.1002/jcc.20307

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    9. Electronic structure, chemical bonding, and finite-temperature magnetic properties of full Heusler alloys (pages 90–102)

      Yasemin Kurtulus, Michael Gilleßen and Richard Dronskowski

      Article first published online: 31 OCT 2005 | DOI: 10.1002/jcc.20308

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    10. A charge-scaling implementation of the variational electrostatic projection method (pages 103–115)

      Brent A. Gregersen and Darrin M. York

      Article first published online: 4 NOV 2005 | DOI: 10.1002/jcc.20318

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    11. Computation of vertical excitation energies of retinal and analogs: Scope and limitations (pages 116–123)

      Carlos Silva López, Olalla Nieto Faza, Susana López Estévez and Angel R. de Lera

      Article first published online: 4 NOV 2005 | DOI: 10.1002/jcc.20305

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