Journal of Computational Chemistry

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

Cover image for Vol. 28 Issue 16

December 2007

Volume 28, Issue 16

Pages 2511–2640

    1. Relativistic correlating basis sets for actinide atoms from 90Th to 103Lr (pages 2511–2516)

      Takeshi Noro, Masahiro Sekiya, You Osanai, Toshikatsu Koga and Hisashi Matsuyama

      Article first published online: 16 MAY 2007 | DOI: 10.1002/jcc.20537

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    2. Ab initio direct dynamics studies on the reactions of chlorine atom with CH3−nFnCH2OH (n = 1–3) (pages 2517–2530)

      Ying Wang, Jing-Yao Liu and Ze-Sheng Li

      Article first published online: 4 SEP 2007 | DOI: 10.1002/jcc.20663

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    3. A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations (pages 2531–2537)

      Emanuel H. Rubensson, Elias Rudberg and Paweł Sałek

      Article first published online: 14 MAY 2007 | DOI: 10.1002/jcc.20691

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    4. Systematic study of the boundary composition in Poisson Boltzmann calculations (pages 2538–2544)

      Parimal Kar, Yanjie Wei, Ulrich H. E. Hansmann and Siegfried Höfinger

      Article first published online: 14 MAY 2007 | DOI: 10.1002/jcc.20698

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    5. Numerical characterization of the conformation of cyclic peptides and its application (pages 2545–2551)

      Xiaoqing Liu, Zhilong Xiu and Xiaohui Li

      Article first published online: 4 SEP 2007 | DOI: 10.1002/jcc.20744

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    6. All-atom de novo protein folding with a scalable evolutionary algorithm (pages 2552–2558)

      Abhinav Verma, Srinivasa M. Gopal, Jung S. Oh, Kyu H. Lee and Wolfgang Wenzel

      Article first published online: 7 MAY 2007 | DOI: 10.1002/jcc.20750

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    7. Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants (pages 2559–2568)

      Ángel J. Pérez-Jiménez, José M. Pérez-Jordá, Ibério de P. R. Moreira and Francesc Illas

      Article first published online: 7 MAY 2007 | DOI: 10.1002/jcc.20757

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    8. A self-contained and portable density functional theory library for use in Ab Initio quantum chemistry programs (pages 2569–2575)

      Paweł Sałek and Andreas Hesselmann

      Article first published online: 7 MAY 2007 | DOI: 10.1002/jcc.20758

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    9. Information theoretical measures to analyze trajectories in rational molecular design (pages 2576–2580)

      K. Hamacher

      Article first published online: 7 MAY 2007 | DOI: 10.1002/jcc.20759

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    10. Parallel DFT gradients using the Fourier Transform Coulomb method (pages 2581–2588)

      Jon Baker, Krzysztof Wolinski and Peter Pulay

      Article first published online: 7 MAY 2007 | DOI: 10.1002/jcc.20765

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    11. Analytical excited state forces for the time-dependent density-functional tight-binding method (pages 2589–2601)

      D. Heringer, T. A. Niehaus, M. Wanko and TH. Frauenheim

      Article first published online: 13 JUN 2007 | DOI: 10.1002/jcc.20697

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      Corrected by:

      Erratum: Analytical excited state forces for the time-dependent density-functional tight-binding method [J. Comp. Chem. 28, 2589]

      Vol. 33, Issue 5, 593, Article first published online: 27 DEC 2011

    12. Visualization and integration of quantum topological atoms by spatial discretization into finite elements (pages 2602–2617)

      M. Rafat and P. L. A. Popelier

      Article first published online: 16 MAY 2007 | DOI: 10.1002/jcc.20767

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    13. Accelerating molecular modeling applications with graphics processors (pages 2618–2640)

      John E. Stone, James C. Phillips, Peter L. Freddolino, David J. Hardy, Leonardo G. Trabuco and Klaus Schulten

      Article first published online: 25 SEP 2007 | DOI: 10.1002/jcc.20829

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      Accelerating Molecular Modeling Applications with Graphics Processors

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