Journal of Computational Chemistry

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

Cover image for Journal of Computational Chemistry

30 November 2006

Volume 27, Issue 15

Pages 1769–1897

    1. Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model (pages 1769–1780)

      Carles Curutchet, Modesto Orozco, F. Javier Luque, Benedetta Mennucci and Jacopo Tomasi

      Article first published online: 17 AUG 2006 | DOI: 10.1002/jcc.20480

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    2. Photochemistry of CH3Mn(CO)5: A multiconfigurational ab initio study (pages 1781–1786)

      Leticia González and Chantal Daniel

      Article first published online: 17 AUG 2006 | DOI: 10.1002/jcc.20483

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    3. Semiempirical GGA-type density functional constructed with a long-range dispersion correction (pages 1787–1799)

      Stefan Grimme

      Article first published online: 5 SEP 2006 | DOI: 10.1002/jcc.20495

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    4. Similarity measures based on Gaussian-type promolecular electron density models: Alignment of small rigid molecules (pages 1800–1816)

      Laurence Leherte

      Article first published online: 5 SEP 2006 | DOI: 10.1002/jcc.20498

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    5. Ab initio studies on isomers of macropolyhedral borane ions [B20H18]n (n = 0, –2, –4) (pages 1817–1821)

      Jian Zhang, Mingyu Zhang, Yuanyuan Zhao, Baoguo Chen and Chia-Chung Sun

      Article first published online: 18 SEP 2006 | DOI: 10.1002/jcc.20511

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    6. Analysis of the segmented contraction of basis functions using density matrix theory (pages 1822–1829)

      Rogério Custodio, André Severo Pereira Gomes, Fabrício Ronil Sensato and Júlio Murilo dos Santos Trevas

      Article first published online: 18 SEP 2006 | DOI: 10.1002/jcc.20514

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    7. Numerical characterization of DNA sequences based on the k-step Markov chain transition probability (pages 1830–1842)

      Qi Dai, Xiao-Qing Liu and Tian-Ming Wang

      Article first published online: 18 SEP 2006 | DOI: 10.1002/jcc.20471

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    8. Importance of individual side chains for the stability of a protein fold: Computational alanine scanning of the insulin monomer (pages 1843–1857)

      Vincent Zoete and Markus Meuwly

      Article first published online: 18 SEP 2006 | DOI: 10.1002/jcc.20512

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    9. Transition metal–boron complexes BnM: From bowls (n = 8–14) to tires (n = 14) (pages 1858–1865)

      Si-Dian Li, Chang-Qing Miao, Jin-Chang Guo and Guang-Ming Ren

      Article first published online: 18 SEP 2006 | DOI: 10.1002/jcc.20497

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    10. An iterative knowledge-based scoring function to predict protein–ligand interactions: I. Derivation of interaction potentials (pages 1866–1875)

      Sheng-You Huang and Xiaoqin Zou

      Article first published online: 18 SEP 2006 | DOI: 10.1002/jcc.20504

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    11. An iterative knowledge-based scoring function to predict protein–ligand interactions: II. Validation of the scoring function (pages 1876–1882)

      Sheng-You Huang and Xiaoqin Zou

      Article first published online: 18 SEP 2006 | DOI: 10.1002/jcc.20505

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    12. Control of delocalization and structural changes by means of an electric field (pages 1883–1891)

      Padeleimon Karafiloglou

      Article first published online: 18 SEP 2006 | DOI: 10.1002/jcc.20509

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    13. QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface (pages 1892–1897)

      Hugo R. R. Santos, Gregori Ujaque, Maria J. Ramos and José A. N. F. Gomes

      Article first published online: 18 SEP 2006 | DOI: 10.1002/jcc.20513

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