Journal of Computational Chemistry

Cover image for Vol. 31 Issue 3

February 2010

Volume 31, Issue 3

Pages 463–663

    1. Experimental and theoretical study of the polarized infrared spectra of the hydrogen bond in 3-thiophenic acid crystal (pages 463–475)

      Rekik Najeh, Ghalla Houcine, Henryk T. Flakus, Magdalena Jablonska and Oujia Brahim

      Version of Record online: 4 JUN 2009 | DOI: 10.1002/jcc.21324

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    2. A simple representation of energy matrix elements in terms of symmetry-invariant bases (pages 492–496)

      Peng Cui, Jian Wu, Guiqing Zhang and Russell J. Boyd

      Version of Record online: 4 JUN 2009 | DOI: 10.1002/jcc.21335

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    3. Relativistic correlating basis sets for 57La and 89Ac (pages 497–499)

      Masahiro Sekiya, Takeshi Noro, Toshikatsu Koga and Shiro L. Saito

      Version of Record online: 4 JUN 2009 | DOI: 10.1002/jcc.21341

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    4. On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH3CF2Cl and CH3CFCl2: A dual level direct dynamics study (pages 510–519)

      Yue-Meng Ji, Fenglei Cao, Hui Gao, Xiangzhi Li, Cunyuan Zhao, Chengyong Su, Jing-Yao Liu and Ze-Sheng Li

      Version of Record online: 15 JUN 2009 | DOI: 10.1002/jcc.21343

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    5. Excited states of OsO4: A comprehensive time-dependent relativistic density functional theory study (pages 532–551)

      Yong Zhang, Wenhua Xu, Qiming Sun, Wenli Zou and Wenjian Liu

      Version of Record online: 15 JUN 2009 | DOI: 10.1002/jcc.21344

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    6. The use of time-averaged 3JHH restrained molecular dynamics (tar-MD) simulations for the conformational analysis of five-membered ring systems: Methodology and applications (pages 561–572)

      Pieter M. S. Hendrickx, Francisco Corzana, Stefaan Depraetere, Dirk A. Tourwé, Koen Augustyns and José C. Martins

      Version of Record online: 15 JUN 2009 | DOI: 10.1002/jcc.21345

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    7. Transition state theory with Tsallis statistics (pages 573–585)

      Wolfgang Quapp and Alraune Zech

      Version of Record online: 15 JUN 2009 | DOI: 10.1002/jcc.21349

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    8. A new strategy of outlier detection for QSAR/QSPR (pages 592–602)

      Dong-Sheng Cao, Yi-Zeng Liang, Qing-Song Xu, Hong-Dong Li and Xian Chen

      Version of Record online: 15 JUN 2009 | DOI: 10.1002/jcc.21351

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    9. How hot? Systematic convergence of the replica exchange method using multiple reservoirs (pages 620–627)

      Jory Z. Ruscio, Nicolas L. Fawzi and Teresa Head-Gordon

      Version of Record online: 24 JUN 2009 | DOI: 10.1002/jcc.21355

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    1. Fourier transform convolution integrals applied to generalized Born molecular volume (pages 649–659)

      Thierry Schüpbach, Vincent Zoete, Brice Tsakam-Sotché and Olivier Michielin

      Version of Record online: 25 JUN 2009 | DOI: 10.1002/jcc.21338

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  2. Software News and Update

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