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Journal of Computational Chemistry|February 14, 2006
The VMFCI method: a flexible tool for solving the molecular vibration problemP Cassam-Chenaï, J LiévinJournal of Computational Chemistry|January 31, 2006
Hybrid density functional theory for pi-stacking interactions: application to benzenes, pyridines, and DNA basesMark P Waller, Arturo Robertazzi, James A Platts, et al.Journal of Computational Chemistry|December 29, 2007
Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N'-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine: water-assisted mechanism and cluster-continuum modelYong Wu, Lu Jin, Ying Xue, et al.Journal of Computational Chemistry|January 4, 2008
Atoms-in-molecules analysis for planewave DFT calculations--a numerical approach on a successively interpolated charge density gridWai-Leung Yim, Thorsten KlünerJournal of Computational Chemistry|January 9, 2008
Soft energy function and generic evolutionary method for discriminating native from nonnative protein conformationsYi-yuan Chiu, Jenn-kang Hwang, Jinn-moon YangJournal of Computational Chemistry|May 13, 2008
Additive empirical force field for hexopyranose monosaccharidesOlgun Guvench, Shannon N Greene, Ganesh Kamath, et al.Journal of Computational Chemistry|May 14, 2008
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applicationsCesare Pisani, Lorenzo Maschio, Silvia Casassa, et al.Journal of Computational Chemistry|May 15, 2008
Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: development and implementation of the continuous fractional component moveWei Shi, Edward J MaginnJournal of Computational Chemistry|May 3, 2008
The dramatic effect of NH3 co-ligation on the Fe+-assisted activation of carbon dioxide in the gas phase: from bare metal ions to complexesParaskevas A Karipidis, Constantinos A TsipisJournal of Computational Chemistry|February 14, 2008
Collective motions of rigid fragments in protein structures from smoothed electron density distributionsLaurence Leherte, Daniel P VercauterenPageof 598