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Journal of Computational Chemistry|March 23, 2011
Theory for trivial trajectory parallelization of multicanonical molecular dynamics and application to a polypeptide in waterJinzen Ikebe, Koji Umezawa, Narutoshi Kamiya, et al.Journal of Computational Chemistry|March 23, 2011
Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio methodStefan Bruckner, Stefan BoreschJournal of Computational Chemistry|March 23, 2011
Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integrationStefan Bruckner, Stefan BoreschJournal of Computational Chemistry|March 23, 2011
Web servers and services for electrostatics calculations with APBS and PDB2PQRSamir Unni, Yong Huang, Robert M Hanson, et al.Journal of Computational Chemistry|March 23, 2011
Structural, electronic, bonding, and elastic properties of NH3BH3: a density functional studyCh Bheema Lingam, K Ramesh Babu, Surya P Tewari, et al.Journal of Computational Chemistry|April 2, 2011
Electronic and chelation effects on the unusual C2-methylation of N-(para-substituted)phenylaziridines with lithium organocupratesJongtaek Kim, Eunjung Yoo, Sukbok Chang, et al.Journal of Computational Chemistry|April 2, 2011
Design and parameterization of a stochastic cellular automaton describing a chemical reactionPieter Van der Weeën, Jan M Baetens, Bernard De BaetsJournal of Computational Chemistry|March 4, 2011
The ring current model of the pentaprismane moleculeStefano Pelloni, Raphaël Carion, Vincent Liégeois, et al.Journal of Computational Chemistry|March 4, 2011
Force fields for metallic clusters and nanoparticlesNicole Legenski, Chenggang Zhou, Qingfan Zhang, et al.Journal of Computational Chemistry|July 19, 2011
Predicting the UV spectrum of polyoxometalates by TD-DFTDavide Ravelli, Daniele Dondi, Maurizio Fagnoni, et al.Pageof 598