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Journal of Computational Chemistry|April 18, 2009
First-principles study of molecular hydrogen dissociation on doped Al12X (X = B, Al, C, Si, P, Mg, and Ca) clustersLu Wang, Jijun Zhao, Zhen Zhou, et al.Journal of Computational Chemistry|April 18, 2009
Extension of QM/MM docking and its applications to metalloproteinsArt E Cho, David RinaldoJournal of Computational Chemistry|April 22, 2009
Refinement of the primary hydration shell model for molecular dynamics simulations of large proteinsMehdi Bagheri Hamaneh, Matthias BuckJournal of Computational Chemistry|August 6, 2008
On the direct calculation of the free energy of quantization for molecular systems in the condensed phaseDaan P Geerke, Sandra Luber, Koni H Marti, et al.Journal of Computational Chemistry|October 1, 2008
Energetic analyses of chair and boat conformations of maleimide substituted cyclohexane derivativesSarah Remmert, Carol ParishJournal of Computational Chemistry|September 26, 2008
Truncation of small matrix elements based on the Euclidean norm for blocked data structuresEmanuel H Rubensson, Elias Rudberg, Paweł SałekJournal of Computational Chemistry|August 30, 2008
QM/QM docking method based on the variational finite localized molecular orbital approximationVictor M Anisimov, Vladislav L BugaenkoJournal of Computational Chemistry|August 30, 2008
Application of error-ranked singular value decomposition for the determination of potential-derived atomic-centered point chargesJeffrey S Tan, Stephan X M Boerrigter, Raymond P Scaringe, et al.Journal of Computational Chemistry|August 30, 2008
Prediction of acidity in acetonitrile solution with COSMO-RSFrank Eckert, Ivo Leito, Ivari Kaljurand, et al.Journal of Computational Chemistry|August 30, 2008
Ab initio calculations on halogen-bonded complexes and comparison with density functional methodsYun-Xiang Lu, Jian-Wei Zou, Ji-Cai Fan, et al.Pageof 598