Journal of Computational Chemistry

Copyright © 2013 Wiley Periodicals, Inc., A Wiley Company

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

      Article first published online: 4 JUN 2009 | DOI: 10.1002/jcc.21324

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    2. High-level ab initio calculations on HGeCl and the equilibrium geometry of the Ã1A″ state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl (pages 476–491)

      Daniel K. W. Mok, Foo-Tim Chau, Edmond P. F. Lee and John M. Dyke

      Article first published online: 4 JUN 2009 | DOI: 10.1002/jcc.21331

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    3. 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

      Article first published online: 4 JUN 2009 | DOI: 10.1002/jcc.21335

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

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

      Article first published online: 4 JUN 2009 | DOI: 10.1002/jcc.21341

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    5. Rate coefficients for the reaction of OH with CF3CH2CH3 (HFC-263fb) between 200 and 400 K: Ab initio, DFT, and transition state theory calculations (pages 500–509)

      Mohamad Akbar Ali and B. Rajakumar

      Article first published online: 15 JUN 2009 | DOI: 10.1002/jcc.21336

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    6. 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

      Article first published online: 15 JUN 2009 | DOI: 10.1002/jcc.21343

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    7. A theoretical study of topomerization of imine systems: Inversion, rotation or mixed mechanisms? (pages 520–531)

      Jesús Gálvez and Antonio Guirado

      Article first published online: 22 JUN 2009 | DOI: 10.1002/jcc.21323

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    8. 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

      Article first published online: 15 JUN 2009 | DOI: 10.1002/jcc.21344

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    9. Polarized basis sets for accurate calculations of static and dynamic electric properties of molecules (pages 552–560)

      Angelika Baranowska and Andrzej J. Sadlej

      Article first published online: 15 JUN 2009 | DOI: 10.1002/jcc.21348

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    10. 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

      Article first published online: 15 JUN 2009 | DOI: 10.1002/jcc.21345

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

      Wolfgang Quapp and Alraune Zech

      Article first published online: 15 JUN 2009 | DOI: 10.1002/jcc.21349

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    12. Novel dimer based descriptors with solvational computation for QSAR study of oxadiazoylbenzoyl-ureas as novel insect-growth regulators (pages 586–591)

      Feng Fan, Jiagao Cheng, Zhong Li, Xiaoyong Xu and Xuhong Qian

      Article first published online: 15 JUN 2009 | DOI: 10.1002/jcc.21350

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    13. 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

      Article first published online: 15 JUN 2009 | DOI: 10.1002/jcc.21351

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    14. Chloride ion conduction without water coordination in the pore of ClC protein (pages 603–611)

      Youn Jo Ko and Won Ho Jo

      Article first published online: 23 JUN 2009 | DOI: 10.1002/jcc.21432

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    15. A combinatorial study of inverse Heusler alloys by first-principles computational methods (pages 612–619)

      Michael Gilleßen and Richard Dronskowski

      Article first published online: 24 JUN 2009 | DOI: 10.1002/jcc.21358

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    16. 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

      Article first published online: 24 JUN 2009 | DOI: 10.1002/jcc.21355

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    17. DFT/TD-DFT investigation on Ir(III) complexes with N-heterocyclic carbene ligands: Geometries, electronic structures, absorption, and phosphorescence properties (pages 628–638)

      Tao Liu, Bao-Hui Xia, Qing-Chuan Zheng, Xin Zhou, Qing-Jiang Pan and Hong-Xing Zhang

      Article first published online: 23 JUN 2009 | DOI: 10.1002/jcc.21360

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    18. Aten—An application for the creation, editing, and visualization of coordinates for glasses, liquids, crystals, and molecules (pages 639–648)

      T. G. A. Youngs

      Article first published online: 24 JUN 2009 | DOI: 10.1002/jcc.21359

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  2. Review

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    2. Review
    3. Software News and Update
    1. Fourier transform convolution integrals applied to generalized Born molecular volume (pages 649–659)

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

      Article first published online: 25 JUN 2009 | DOI: 10.1002/jcc.21338

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  3. Software News and Update

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    3. Software News and Update
    1. You have free access to this content
      CANADA: Designing nucleic acid sequences for nanobiotechnology applications (pages 660–663)

      Udo Feldkamp

      Article first published online: 15 JUN 2009 | DOI: 10.1002/jcc.21353

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