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Journal of Computational Chemistry|July 24, 2010
A comment to the nudged elastic band methodWolfgang Quapp, Josep Maria BofillJournal of Computational Chemistry|July 21, 2010
Isomerization of stilbene using enforced geometry optimizationJon Baker, Krzysztof WolinskiJournal of Computational Chemistry|August 5, 2010
Second-order state-specific multireference Møller Plesset perturbation theory: Application to energy surfaces of diimide, ethylene, butadiene, and cyclobutadieneUttam Sinha Mahapatra, Sudip Chattopadhyay, Rajat K ChaudhuriJournal of Computational Chemistry|June 22, 2010
A generalized higher order kernel energy approximation methodStewart N Weiss, Lulu Huang, Lou MassaJournal of Computational Chemistry|July 1, 2010
Protegrin-1 orientation and physicochemical properties in membrane bilayers studied by potential of mean force calculationsHuan Rui, Wonpil ImJournal of Computational Chemistry|July 28, 2010
Density functional theory study of a molecular allosteric switch for 2,2'-bipyridyl-3,3'-15-crown-5Yuan Miao, Xueye Wang, Xin Jin, et al.Journal of Computational Chemistry|February 2, 2011
Bringing about matrix sparsity in linear-scaling electronic structure calculationsEmanuel H Rubensson, Elias RudbergJournal of Computational Chemistry|September 3, 2010
VoteDock: consensus docking method for prediction of protein-ligand interactionsDariusz Plewczynski, Michał Łaźniewski, Marcin von Grotthuss, et al.Journal of Computational Chemistry|September 3, 2010
Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environmentsAndres Jaramillo-Botero, Julius Su, An Qi, et al.Journal of Computational Chemistry|August 24, 2010
The quest for the best nonpolarizable water model from the adaptive force matching methodOmololu Akin-Ojo, Feng WangPageof 593