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Journal of Computational Chemistry|June 1, 2010
A self-adaptive genetic algorithm-artificial neural network algorithm with leave-one-out cross validation for descriptor selection in QSAR studyJingheng Wu, Juan Mei, Sixiang Wen, et al.Journal of Computational Chemistry|September 7, 2006
Similarity measures based on Gaussian-type promolecular electron density models: alignment of small rigid moleculesLaurence LeherteJournal of Computational Chemistry|September 20, 2006
Control of delocalization and structural changes by means of an electric fieldPadeleimon KarafiloglouJournal of Computational Chemistry|September 20, 2006
QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surfaceHugo R R Santos, Gregori Ujaque, Maria J Ramos, et al.Journal of Computational Chemistry|May 4, 2007
New invariant of DNA sequence based on 3DD-curves and its application on phylogenyXizhen Zhang, Jiawei Luo, Li YangJournal of Computational Chemistry|April 11, 2007
PSI3: an open-source Ab Initio electronic structure packageT Daniel Crawford, C David Sherrill, Edward F Valeev, et al.Journal of Computational Chemistry|March 6, 2007
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculationsH Lee Woodcock, Milan Hodošček, Andrew T B Gilbert, et al.Journal of Computational Chemistry|March 7, 2007
Change in a protein's electronic structure induced by an explicit solvent: an ab initio fragment molecular orbital study of ubiquitinYuto Komeiji, Toyokazu Ishida, Dmitri G Fedorov, et al.Journal of Computational Chemistry|March 7, 2007
Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigationRungtiwa Chidthong, Supa Hannongbua, Adelia J A Aquino, et al.Journal of Computational Chemistry|March 8, 2007
Protein structure prediction: combining de novo modeling with sparse experimental dataDorota Latek, Dariusz Ekonomiuk, Andrzej KolinskiPageof 593