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Journal of Computational Chemistry|July 8, 2011
Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactionsNathanael Weill, Christopher R Corbeil, Joris W De Schutter, et al.Journal of Computational Chemistry|September 22, 2011
Tight-binding molecular dynamics simulation of ZnSe liquid within the local environment dependenceA LarefJournal of Computational Chemistry|September 22, 2011
Nonadiabatic quantum dynamics in O(3P)+H2→OH+H: a revisited studyBoran Han, Yujun ZhengJournal of Computational Chemistry|September 16, 2011
Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methaneHua-Qing Yang, Chang-Wei Hu, Chao Gao, et al.Journal of Computational Chemistry|September 8, 2011
Site specificity of OH α-H abstraction reaction for a β-hairpin peptide: an ab initio studyRen-Jie Lin, Soonmin Jang, Chen-Chang Wu, et al.Journal of Computational Chemistry|June 3, 2011
Water order profiles on phospholipid/cholesterol membrane bilayer surfacesDavid Robinson, Nicholas A Besley, Paul O'Shea, et al.Journal of Computational Chemistry|May 21, 2011
Harmonic vibrational frequencies: scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis setsMarie L Laury, Scott E Boesch, Ian Haken, et al.Journal of Computational Chemistry|May 21, 2011
Point atomic multipole moments for simulation of electrostatic potential and field in all-siliceous zeolitesAlexander V LarinJournal of Computational Chemistry|May 21, 2011
Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistryZheng Fu, Xue Li, Kenneth M MerzJournal of Computational Chemistry|June 2, 2011
PROCOS: computational analysis of protein-protein complexesFlorian Fink, Jochen Hochrein, Vincent Wolowski, et al.Pageof 598