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Journal of Computational Chemistry|April 24, 2007
Common system setup for the entire catalytic cycle of cytochrome P450(cam) in quantum mechanical/molecular mechanical studiesJingjing Zheng, Ahmet Altun, Walter ThielJournal of Computational Chemistry|April 24, 2007
Geometry optimization using generalized, chemically meaningful constraintsPeter H M BudzelaarJournal of Computational Chemistry|April 24, 2007
Algorithm to evaluate rate constants for polyatomic chemical reactions. II. ApplicationsJavier González, Xavier Giménez, Josep Maria BofillJournal of Computational Chemistry|April 24, 2007
New parallel algorithm for MP2 energy gradient calculationsKazuya Ishimura, Peter Pulay, Shigeru NagaseJournal of Computational Chemistry|June 10, 2006
Spin states in polynuclear clusters: the [Fe2O2] core of the methane monooxygenase active siteCarmen Herrmann, Lian Yu, Markus ReiherJournal of Computational Chemistry|September 22, 2005
Framework-based design of a new all-purpose molecular simulation application: the Adun simulatorMichael A Johnston, Ignacio Fdez Galván, Jordi Villà-FreixaJournal of Computational Chemistry|October 25, 2006
A valence bond study of the dioxygen moleculePeifeng Su, Lingchun Song, Wei Wu, et al.Journal of Computational Chemistry|June 15, 2005
SCUD: fast structure clustering of decoys using reference state to remove overall rotationHongzhi Li, Yaoqi ZhouJournal of Computational Chemistry|May 30, 2006
Generalized simulated annealing applied to protein folding studiesFlavia P Agostini, Diogo De O Soares-Pinto, Marcelo A Moret, et al.Journal of Computational Chemistry|July 8, 2010
Parallel implementation of Γ-point pseudopotential plane-wave DFT with exact exchangeEric J Bylaska, Kiril Tsemekhman, Scott B Baden, et al.Pageof 598