Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

February 2008

Volume 29, Issue 3

Pages 317–495

    1. Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids (pages 317–333)

      Yoanna María Alvarez-Ginarte, Yovani Marrero-Ponce, José Alberto Ruiz-García, Luis Alberto Montero-Cabrera, Jose Manuel García De La Vega, Pedro Noheda Marin, Rachel Crespo-Otero, Francisco Torrens Zaragoza and Ramón García-Domenech

      Version of Record online: 18 JUL 2007 | DOI: 10.1002/jcc.20745

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    2. Electronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO3 (pages 343–349)

      Arvids Stashans, Gaston Chamba and Henry Pinto

      Version of Record online: 25 JUL 2007 | DOI: 10.1002/jcc.20777

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    3. Bond length and the electron density at the bond critical point: X[BOND]X, Z[BOND]Z, and C[BOND]Z bonds (X = Li-F, Z = Na-Cl) (pages 367–379)

      Norberto Castillo, Katherine N. Robertson, S. C. Choi, Russell J. Boyd and Osvald Knop

      Version of Record online: 2 JUL 2007 | DOI: 10.1002/jcc.20795

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    4. Minimal molecular surfaces and their applications (pages 380–391)

      P. W. Bates, G. W. Wei and Shan Zhao

      Version of Record online: 25 JUN 2007 | DOI: 10.1002/jcc.20796

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      Conformational analysis of arginine in gas phase—A strategy for scanning the potential energy surface effectively (pages 407–415)

      Sebastian Schlund, Robert Müller, Carsten Graβmann and Bernd Engels

      Version of Record online: 13 JUL 2007 | DOI: 10.1002/jcc.20798

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    6. An efficient first-principle approach for electronic structures calculations of nanomaterials (pages 434–444)

      Bin Gao, Jun Jiang, Kai Liu, Ziyu Wu, Wei Lu and Yi Luo

      Version of Record online: 13 JUL 2007 | DOI: 10.1002/jcc.20799

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    7. A comprehensive theoretical study on the hydrolysis of carbonyl sulfide in the neutral water (pages 466–480)

      Chao Deng, Qiang-Gen Li, Yi Ren, Ning-Bew Wong, San-Yan Chu and Hua-Jie Zhu

      Version of Record online: 30 JUL 2007 | DOI: 10.1002/jcc.20806

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      WebProp: Web interface for ab initio calculation of molecular one-electron properties (pages 488–495)

      V. Ganesh, Ritwik Kavathekar, Anuja Rahalkar and Shridhar R. Gadre

      Version of Record online: 25 JUL 2007 | DOI: 10.1002/jcc.20802

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