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Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

5 January 2012

Volume 33, Issue 1

Pages 1–117

  1. Original Articles

    1. Top of page
    2. Original Articles
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      Tight-binding molecular dynamics simulation of ZnSe liquid within the local environment dependence (pages 1–10)

      A. Laref

      Article first published online: 21 SEP 2011 | DOI: 10.1002/jcc.21935

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      A sequence-based computational model for the prediction of the solvent accessible surface area for α-helix and β-barrel transmembrane residues (pages 11–17)

      Chengqi Wang, Lili Xi, Shuyan Li, Huanxiang Liu and Xiaojun Yao

      Article first published online: 21 SEP 2011 | DOI: 10.1002/jcc.21936

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      The effect of structure and phase transformation on the mechanical properties of Re2N and the stability of Mn2N (pages 18–24)

      Xiang Po Du, Veng Cheong Lo and Yuan Xu Wang

      Article first published online: 22 SEP 2011 | DOI: 10.1002/jcc.21937

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      Linear-scaling soft-core scheme for alchemical free energy calculations (pages 25–33)

      Floris P. Buelens and Helmut Grubmüller

      Article first published online: 26 SEP 2011 | DOI: 10.1002/jcc.21938

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      Implementation of renormalized excitonic method at ab initio level (pages 34–43)

      Hongjiang Zhang, Jean-Paul Malrieu, Haibo Ma and Jing Ma

      Article first published online: 29 SEP 2011 | DOI: 10.1002/jcc.21941

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      A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions of L-phenylalanine (pages 44–59)

      Uppula Purushotham, Dolly Vijay and G. Narahari Sastry

      Article first published online: 29 SEP 2011 | DOI: 10.1002/jcc.21942

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      Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules (pages 60–65)

      Yusuke Ootani and Tetsuya Taketsugu

      Article first published online: 29 SEP 2011 | DOI: 10.1002/jcc.21943

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      Hydrogen abstraction reactions of OH radicals with CH3CH2CH2Cl and CH3CHClCH3: A mechanistic and kinetic study (pages 66–75)

      Li Wang, Yanjie Li, Hongqing He and Jinglai Zhang

      Article first published online: 26 SEP 2011 | DOI: 10.1002/jcc.21944

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      Pairwise verlet lists: Combining cell lists and verlet lists to improve memory locality and parallelism (pages 76–81)

      Pedro Gonnet

      Article first published online: 26 SEP 2011 | DOI: 10.1002/jcc.21945

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      First-principle investigation of magnetic coupling mechanism in hypothesized A-site-ordered perovskite YMn3Sc4O12 (pages 82–87)

      Hongping Li, Shuhui Lv, Yijia Bai, Yanjie Xia, Xiaojuan Liu and Jian Meng

      Article first published online: 4 OCT 2011 | DOI: 10.1002/jcc.21946

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      Electronic structure and low temperature thermoelectric properties of In24 M8 O48 (M = Ge4+, Sn4+, Ti4+, and Zr4+) (pages 88–92)

      Yu Li Yan and Yuan Xu Wang

      Article first published online: 26 SEP 2011 | DOI: 10.1002/jcc.21947

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      Ab initio characterization of size dependence of electronic spectra for linear anionic carbon clusters Cn− (n = 4–17) (pages 93–102)

      Xu-Geng Guo, Jing-Lai Zhang and Yuan Zhao

      Article first published online: 4 OCT 2011 | DOI: 10.1002/jcc.21948

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      Theoretical investigations of the reactivities of four-membered N-heterocyclic carbene analogues of the group 13 elements (pages 103–111)

      Chi-Shiun Wu and Ming-Der Su

      Article first published online: 6 OCT 2011 | DOI: 10.1002/jcc.21949

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      Oxygen versus sulfur: Structure and reactivity of substituted arsine oxides and arsine sulfides (pages 112–117)

      Andreas Orthaber, Alexander F. Sax and Kevin A. Francesconi

      Article first published online: 30 SEP 2011 | DOI: 10.1002/jcc.21950

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