Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

June 2006

Volume 27, Issue 8

Pages 917–994

    1. Energy density analysis of cluster size dependence of surface–molecule interactions (II): Formate adsorption onto a Cu(111) surface (pages 917–925)

      Hiromi Nakai and Yasuaki Kikuchi

      Article first published online: 20 MAR 2006 | DOI: 10.1002/jcc.20394

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    2. Starting SCF calculations by superposition of atomic densities (pages 926–932)

      J. H. Van Lenthe, R. Zwaans, H. J. J. Van Dam and M. F. Guest

      Article first published online: 23 MAR 2006 | DOI: 10.1002/jcc.20393

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    3. Theoretical study on the isomeric structures and the stability of silylenoid (Tsi)Cl2SiLi (Tsi = C(SiMe3)3) (pages 933–940)

      Ju Xie, Dacheng Feng and Shengyu Feng

      Article first published online: 23 MAR 2006 | DOI: 10.1002/jcc.20395

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    4. Rapidly convergent procedure to solve the density profile equation in the classical density functional theory (pages 941–947)

      Shiqi Zhou

      Article first published online: 4 APR 2006 | DOI: 10.1002/jcc.20401

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    5. Intra- and intermolecular interactions between cyclic-AMP receptor protein and DNA: Ab initio fragment molecular orbital study (pages 948–960)

      Kaori Fukuzawa, Yuto Komeiji, Yuji Mochizuki, Akifumi Kato, Tatsuya Nakano and Shigenori Tanaka

      Article first published online: 4 APR 2006 | DOI: 10.1002/jcc.20399

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    6. On the joint time-frequency characteristics of chemical oscillations (pages 961–965)

      K. Darowicki and W. Felisiak

      Article first published online: 4 APR 2006 | DOI: 10.1002/jcc.20405

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    7. Determination of the ΔpKa between the active site cysteines of thioredoxin and DsbA (pages 966–975)

      Alexandra T. P. Carvalho, P. A. Fernandes and Maria J. Ramos

      Article first published online: 4 APR 2006 | DOI: 10.1002/jcc.20404

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    8. The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO) (pages 976–985)

      Dmitri G. Fedorov, Kazuo Kitaura, Hui Li, Jan H. Jensen and Mark S. Gordon

      Article first published online: 7 APR 2006 | DOI: 10.1002/jcc.20406

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    9. Royal crown-shaped electride Li3-N3-Be containing two superatoms: New knowledge on aromaticity (pages 986–993)

      Zhi-Ru Li, Fang-Fang Wang, Di Wu, Ying Li, Wei Chen, Xiao-Ying Sun, Feng Long Gu and Yuriko Aoki

      Article first published online: 7 APR 2006 | DOI: 10.1002/jcc.20408

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  2. Erratum

    1. Top of page
    2. Erratum
    1. You have free access to this content
      Zhi-Xiang Wang, Wei Zhang, Chun Wu, Hongxing Lei, Piotr Cieplak, Yong Duan, Strike a balance: Optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptidesJournal of Computational Chemistry(2006) 27(6) 781-790 (page 994)

      Article first published online: 7 APR 2006 | DOI: 10.1002/jcc.20418

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