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Journal of Computational Chemistry|October 1, 2008
Stability of carbon-centered radicals: effect of functional groups on the energetics of addition of molecular oxygenJames S Wright, Hooman Shadnia, Leonid L ChepelevJournal of Computational Chemistry|June 6, 2009
High-level ab initio calculations on HGeCl and the equilibrium geometry of the A1A'' state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeClDaniel K W Mok, Foo-Tim Chau, Edmond P F Lee, et al.Journal of Computational Chemistry|June 17, 2009
Rate coefficients for the reaction of OH with CF3CH2CH3 (HFC-263fb) between 200 and 400 K: ab initio, DFT, and transition state theory calculationsMohamad Akbar Ali, B RajakumarJournal of Computational Chemistry|February 27, 2010
Conformational behavior of simple furanosides studied by optical rotationJakub Kaminský, Ivan Raich, Katerina Tomcáková, et al.Journal of Computational Chemistry|July 21, 2009
Density functional theory study of the free and tetraprotonated spheroidal macrotricyclic ligands and the complexes with halide anions: F(-), Cl(-), Br(-)Xiaoyan Zheng, Xueye Wang, Shanfeng Yi, et al.Journal of Computational Chemistry|June 25, 2010
Computational studies on the mechanism and kinetics of Cl reaction with C2H5IXiu-Juan Jia, You-Jun Liu, Jing-Yu Sun, et al.Journal of Computational Chemistry|March 26, 2010
Random number generators tested on quantum Monte Carlo simulationsKenta Hongo, Ryo Maezono, Kenichi MiuraJournal of Computational Chemistry|September 17, 2010
A TD-DFT study on the cyanide-chemosensing mechanism of 8-formyl-7-hydroxycoumarinGuang-Yue Li, Guang-Jiu Zhao, Ke-Li Han, et al.Journal of Computational Chemistry|October 1, 2010
Steric effects on alkyl cation affinities of maingroup-element hydridesJuan M Ruiz, R Joshua Mulder, Célia Fonseca Guerra, et al.Journal of Computational Chemistry|February 2, 2011
Composition-induced structural transitions in mixed Lennard-Jones clusters: global reparametrization and optimizationJohannes M Dieterich, Bernd HartkePageof 598