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Journal of Computational Chemistry|November 1, 2011
A topological method for global optimization of clusters: application to (TiO2)n (n = 1-6)Lingli Tang, Linwei Sai, Jijun Zhao, et al.Journal of Computational Chemistry|November 29, 2011
Accelerating molecular Monte Carlo simulations using distance and orientation-dependent energy tables: tuning from atomistic accuracy to smoothed "coarse-grained" modelsSteven Lettieri, Daniel M ZuckermanJournal of Computational Chemistry|November 29, 2011
Ab initio direct classical trajectory investigation on the SN2 reaction of F- with NH2F: nonstatistical central barrier recrossing dynamicsFeng YuJournal of Computational Chemistry|September 30, 2011
Ab initio molecular dynamics approach to tunneling splitting in polyatomic moleculesYusuke Ootani, Tetsuya TaketsuguJournal of Computational Chemistry|September 29, 2011
A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97)Jong-Won Song, Daoling Peng, Kimihiko HiraoJournal of Computational Chemistry|November 11, 2011
Rigid-CLL: avoiding constant-distance computations in cell linked-lists algorithmsV Ruiz de Angulo, J Cortés, J M PortaJournal of Computational Chemistry|December 7, 2011
Molecular mechanism of HIV-1 integrase-vDNA interactions and strand transfer inhibitor action: a molecular modeling perspectiveWeiwei Xue, Huanxiang Liu, Xiaojun YaoJournal of Computational Chemistry|April 29, 2009
Evaluation of the searching abilities of HBOP and HBSITE for binding pocket detectionAkifumi Oda, Noriyuki Yamaotsu, Shuichi HironoJournal of Computational Chemistry|April 29, 2009
Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complexYufang Liu, Junxia Ding, Ruiqiong Liu, et al.Journal of Computational Chemistry|April 29, 2009
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibilityGarrett M Morris, Ruth Huey, William Lindstrom, et al.Pageof 598