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Journal of Computational Chemistry|November 20, 2018
An ONIOM investigation of the effect of conformation on bond dissociation energies in peptidesBun Chan, Leo RadomJournal of Computational Chemistry|November 20, 2018
Ab initio surface hopping excited-state molecular dynamics approach on the basis of spin-orbit coupled states: An application to the A-band photodissociation of CH3 IMuneaki Kamiya, Tetsuya TaketsuguJournal of Computational Chemistry|November 20, 2018
Accelerated long-range corrected exchange functional using a two-gaussian operator combined with one-parameter progressive correlation functional [LC-BOP(2Gau)]Jong-Won Song, Kimihiko HiraoJournal of Computational Chemistry|March 9, 2019
Aluminum alkoxy-catalyzed biomass conversion of glucose to 5-hydroxymethylfurfural: Mechanistic study of the cooperative bifunctional catalysisQing Wang, Mingxing Fu, Xiaojun Li, et al.Journal of Computational Chemistry|March 2, 2017
Optimization of complex slater-type functions with analytic derivative methods for describing photoionization differential cross sectionsRei Matsuzaki, Satoshi YabushitaJournal of Computational Chemistry|November 19, 2016
Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca(2+) -montmorillonite clay surfacesBastien Belzunces, Sophie Hoyau, Magali Benoit, et al.Journal of Computational Chemistry|November 19, 2016
Molecular simulations to delineate functional conformational transitions in the HCV polymeraseEster Sesmero, Jodian A Brown, Ian F ThorpeJournal of Computational Chemistry|November 19, 2016
Developing multisite empirical force field models for Pt(II) and cisplatinJohn P Cvitkovic, George A KaminskiJournal of Computational Chemistry|November 19, 2016
Electron localization function from density componentsJulien PilméJournal of Computational Chemistry|November 19, 2016
A QM/MM study of the nature of the entatic state in plastocyaninCatherine A Hurd, Nicholas A Besley, David RobinsonPageof 598