Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

30 April 2008

Volume 29, Issue 6

Pages 847–1018

    1. Toward robust QSPR models: Synergistic utilization of robust regression and variable elimination (pages 847–860)

      Rainer Grohmann and Torsten Schindler

      Article first published online: 26 OCT 2007 | DOI: 10.1002/jcc.20831

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    2. Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide (pages 861–870)

      Haydée Valdés, Vojtěch Klusák, Michal Pitoňák, Otto Exner, Ivo Starý, Pavel Hobza and Lubomír Rulíšek

      Article first published online: 26 OCT 2007 | DOI: 10.1002/jcc.20841

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    3. Combination of molecular dynamics method and 3D-RISM theory for conformational sampling of large flexible molecules in solution (pages 871–882)

      Tatsuhiko Miyata and Fumio Hirata

      Article first published online: 26 OCT 2007 | DOI: 10.1002/jcc.20844

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    4. Photochemistry studied with ab initio orbital-correlation and state-correlation plots: Classic cyclobutene ring opening, and the reaction of N2 with photoexcited O2 (pages 883–891)

      Huancong Shi, David C. Roettger and Allan L. L. East

      Article first published online: 26 OCT 2007 | DOI: 10.1002/jcc.20843

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    5. DFT modeling of reactivity in an ionic liquid: How many ion pairs? (pages 892–899)

      Fabienne Bessac and Feliu Maseras

      Article first published online: 26 OCT 2007 | DOI: 10.1002/jcc.20846

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    6. Improved efficiency of focal point conformational analysis with truncated correlation consistent basis sets (pages 900–911)

      Kalju Kahn and Iiris Kahn

      Article first published online: 26 OCT 2007 | DOI: 10.1002/jcc.20848

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    7. Determination of spin-orbit coupling contributions in the framework of density functional theory (pages 912–920)

      Sandro Chiodo and Nino Russo

      Article first published online: 26 OCT 2007 | DOI: 10.1002/jcc.20847

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    8. Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals (pages 921–925)

      Denis Jacquemin, Eric A. Perpéte, Ilaria Ciofini and Carlo Adamo

      Article first published online: 26 OCT 2007 | DOI: 10.1002/jcc.20849

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    9. RNA conformational sampling. I. Single-nucleotide loop closure (pages 926–933)

      C. H. Mak

      Article first published online: 26 OCT 2007 | DOI: 10.1002/jcc.20851

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    10. Strategies for an efficient implementation of the Gauss–Bessel quadrature for the evaluation of multicenter integral over STFs (pages 934–944)

      Stefan Duret, Ahmed Bouferguene and Hassan Safouhi

      Article first published online: 12 NOV 2007 | DOI: 10.1002/jcc.20850

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    11. A new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid–vapor interface of water (pages 945–956)

      Lívia B. Pártay, György Hantal, Pál Jedlovszky, Árpád Vincze and George Horvai

      Article first published online: 26 OCT 2007 | DOI: 10.1002/jcc.20852

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    12. Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (pages 957–964)

      Fabrizio Santoro, Vincenzo Barone and Roberto Improta

      Article first published online: 26 OCT 2007 | DOI: 10.1002/jcc.20853

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    13. A self-organizing algorithm for molecular alignment and pharmacophore development (pages 965–982)

      Deepak Bandyopadhyay and Dimitris K. Agrafiotis

      Article first published online: 12 NOV 2007 | DOI: 10.1002/jcc.20854

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    14. Molecular modeling of polymer–clay nanocomposite precursors: Lysine in montmorillonite interlayers (pages 983–987)

      Alicia M. Davis, Gary Joanis and Lorena Tribe

      Article first published online: 6 NOV 2007 | DOI: 10.1002/jcc.20855

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    15. An improved SCPF scheme for polarization energy calculations (pages 988–993)

      Grzegorz Mazur

      Article first published online: 6 NOV 2007 | DOI: 10.1002/jcc.20856

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    16. On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes (pages 994–1003)

      Núria Queralt, David Taratiel, Coen de Graaf, Rosa Caballol, Renzo Cimiraglia and Celestino Angeli

      Article first published online: 12 NOV 2007 | DOI: 10.1002/jcc.20859

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    17. Linear-scaling Cholesky decomposition (pages 1004–1010)

      Sabine Schweizer, Jörg Kussmann, Bernd Doser and Christian Ochsenfeld

      Article first published online: 12 NOV 2007 | DOI: 10.1002/jcc.20862

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  2. Software News and Updates

    1. Top of page
    2. Software News and Updates
    1. A flexible implementation of frozen-density embedding for use in multilevel simulations (pages 1011–1018)

      Christoph R. Jacob, Johannes Neugebauer and Lucas Visscher

      Article first published online: 6 NOV 2007 | DOI: 10.1002/jcc.20861

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