Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

June 2010

Volume 31, Issue 8

Pages 1569–1794

  1. Feature Article

    1. Top of page
    2. Feature Article
    3. Book Review
    1. Basic ingredients of free energy calculations: A review (pages 1569–1582)

      Clara D. Christ, Alan E. Mark and Wilfred F. van Gunsteren

      Version of Record online: 23 DEC 2009 | DOI: 10.1002/jcc.21450

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    1. A NEMO potential that includes the dipole–quadrupole and quadrupole–quadrupole polarizability (pages 1583–1591)

      Asbjørn Holt, Jonas Boström, Gunnar Karlström and Roland Lindh

      Version of Record online: 10 MAR 2010 | DOI: 10.1002/jcc.21502

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    2. QM/MM study of the absorption spectra of DsRed.M1 chromophores (pages 1603–1612)

      Elsa Sanchez-Garcia, Markus Doerr and Walter Thiel

      Version of Record online: 14 DEC 2009 | DOI: 10.1002/jcc.21443

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    3. Selective oxidation of styrene on an oxygen-adsorbed Cu(111): A comparison with Au(111) (pages 1618–1624)

      Xian-Yong Pang, Bin Xing, Li-Qin Xue and Gui-Chang Wang

      Version of Record online: 16 DEC 2009 | DOI: 10.1002/jcc.21445

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    4. A first-order system least-squares finite element method for the Poisson-Boltzmann equation (pages 1625–1635)

      Stephen D. Bond, Jehanzeb Hameed Chaudhry, Eric C. Cyr and Luke N. Olson

      Version of Record online: 11 NOV 2009 | DOI: 10.1002/jcc.21446

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    5. Coarse-grained model of nucleic acid bases (pages 1644–1655)

      Maciej Maciejczyk, Aleksandar Spasic, Adam Liwo and Harold A. Scheraga

      Version of Record online: 17 DEC 2009 | DOI: 10.1002/jcc.21448

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    6. Hydrogen uptake capacity of C2H4Sc and its ions: A density functional study (pages 1656–1661)

      Nitin Wadnerkar, Vijayanand Kalamse and Ajay Chaudhari

      Version of Record online: 15 JAN 2010 | DOI: 10.1002/jcc.21449

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    7. A new unconventional halogen bond C[BOND]X···H[BOND]M between HCCX (X = Cl and Br) and HMH (M = Be and Mg): An ab initio study (pages 1662–1669)

      Qing-Zhong Li, Xu Dong, Bo Jing, Wen-Zuo Li, Jian-Bo Cheng, Bao-An Gong and Zhi-Wu Yu

      Version of Record online: 16 DEC 2009 | DOI: 10.1002/jcc.21451

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    8. Parameterization of the torsional potential for calix[4]arene-substituted poly(thiophene)s (pages 1741–1751)

      Julien Preat, Francisco Rodríguez-Ropero, Juan Torras, Oscar Bertran, David Zanuy and Carlos Alemán

      Version of Record online: 17 DEC 2009 | DOI: 10.1002/jcc.21463

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    9. New implementations of MRCI in semiempirical frameworks (pages 1752–1758)

      Yibo Lei, Bingbing Suo, Yusheng Dou, Yubin Wang and Zhenyi Wen

      Version of Record online: 19 JAN 2010 | DOI: 10.1002/jcc.21464

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    10. TD-DFT study on the sensing mechanism of a fluorescent chemosensor for fluoride: Excited-state proton transfer (pages 1759–1765)

      Guang-Yue Li, Guang-Jiu Zhao, Yu-Hui Liu, Ke-Li Han and Guo-Zhong He

      Version of Record online: 15 JAN 2010 | DOI: 10.1002/jcc.21466

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    11. Ab initio periodic study of the conformational behavior of glycine helical homopeptides (pages 1777–1784)

      Anna Maria Ferrari, Bartolomeo Civalleri and Roberto Dovesi

      Version of Record online: 7 JAN 2010 | DOI: 10.1002/jcc.21468

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    12. An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution (pages 1785–1792)

      Chinapong Kritayakornupong, Viwat Vchirawongkwin and Bernd M. Rode

      Version of Record online: 17 DEC 2009 | DOI: 10.1002/jcc.21469

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  2. Book Review

    1. Top of page
    2. Feature Article
    3. Book Review

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