Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

March 2008

Volume 29, Issue 4

Pages 497–672

    1. Full configuration interaction calculation of the low lying valence and Rydberg states of BeH (pages 523–532)

      J. Pitarch-Ruiz, J. Sánchez-Marín and A. M. Velasco

      Article first published online: 22 AUG 2007 | DOI: 10.1002/jcc.20811

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    2. Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicity (pages 533–549)

      Maykel Cruz-Monteagudo, M. Natália D. S. Cordeiro and Fernanda Borges

      Article first published online: 17 AUG 2007 | DOI: 10.1002/jcc.20812

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    3. Theoretical study of the reactions CF3CH2OCHF2 + OH/Cl and its product radicals and parent ether(CH3CH2OCH3) with OH (pages 550–561)

      Lei Yang, Jing-Yao Liu, Li Wang, Hong-Qing He, Ying Wang and Ze-Sheng Li

      Article first published online: 17 AUG 2007 | DOI: 10.1002/jcc.20813

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    4. Components for integral evaluation in quantum chemistry (pages 562–577)

      Joseph P. Kenny, Curtis L. Janssen, Edward F. Valeev and Theresa L. Windus

      Article first published online: 23 AUG 2007 | DOI: 10.1002/jcc.20815

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    5. Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian (pages 578–587)

      Flavio Forti, Xavier Barril, F. Javier Luque and Modesto Orozco

      Article first published online: 17 AUG 2007 | DOI: 10.1002/jcc.20814

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    6. Understanding topological symmetry: A heuristic approach to its determination (pages 588–600)

      M. L. Contreras, J. Alvarez, D. Guajardo and R. Rozas

      Article first published online: 23 AUG 2007 | DOI: 10.1002/jcc.20816

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    7. GLYCAM06: A generalizable biomolecular force field. Carbohydrates (pages 622–655)

      Karl N. Kirschner, Austin B. Yongye, Sarah M. Tschampel, Jorge González-Outeiriño, Charlisa R. Daniels, B. Lachele Foley and Robert J. Woods

      Article first published online: 11 SEP 2007 | DOI: 10.1002/jcc.20820

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    8. Quantitative computer simulations of biomolecules: A snapshot (pages 668–672)

      Wei Yang, Hugh Nymeyer, Huan-Xiang Zhou, Bernd Berg and Rafael Brüschweiler

      Article first published online: 20 AUG 2007 | DOI: 10.1002/jcc.20819

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