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Journal of Computational Chemistry|May 16, 2002
Four-component relativistic Kohn-Sham theoryTrond Saue, Trygve HelgakerJournal of Computational Chemistry|September 6, 2002
Electron localization and delocalization in open-shell moleculesXavier Fradera, Miquel SolàJournal of Computational Chemistry|September 6, 2002
CHIMERA: a software tool for reaction rate calculations and kinetics and thermodynamics analysisKonstantin P Novoselov, Denis B Shirabaikin, Stanislav Ya Umanskii, et al.Journal of Computational Chemistry|April 30, 2003
OPEP: a tool for the optimal partitioning of electric propertiesJános G Angyán, Christophe Chipot, François Dehez, et al.Journal of Computational Chemistry|April 15, 2003
Comparative studies of quasi-relativistic density functional methods for the description of lanthanide and actinide complexesValentina Vetere, Pascale Maldivi, Carlo AdamoJournal of Computational Chemistry|April 15, 2003
Predicting structural models for silicon clustersCarlos Renato Zacharias, Maurício Ruv Lemes, Arnaldo Dal Pino Júnior, et al.Journal of Computational Chemistry|April 15, 2003
Inverse Monte Carlo procedure for conformation determination of macromoleculesMark Bathe, Gregory C RutledgeJournal of Computational Chemistry|May 22, 2003
Development of new pseudopotential methods: improved model core potentials for the first-row transition metalsChristopher C Lovallo, Mariusz KlobukowskiJournal of Computational Chemistry|May 22, 2003
Development of polyphosphate parameters for use with the AMBER force fieldKristin L Meagher, Luke T Redman, Heather A CarlsonJournal of Computational Chemistry|May 22, 2003
Powder pattern indexing using the weighted crosscorrelation and genetic algorithmsJ A Hageman, R Wehrens, R De Gelder, et al.Pageof 598