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Journal of Computational Chemistry|October 24, 2002
Macrotricyclic quaternary tetraammonium receptors: halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigationAlain Chaumont, Georges WipffJournal of Computational Chemistry|October 24, 2002
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validationAraz Jakalian, David B Jack, Christopher I BaylyJournal of Computational Chemistry|October 24, 2002
Molecules for materials: germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeHn- (n = 0-4) and Ge2Hn/Ge2Hn(-) (n = 0-6)Qian-Shu Li, Rui-Hua Lü, Yaoming Xie, et al.Journal of Computational Chemistry|July 13, 2002
Quantum chemical geometry optimizations in proteins using crystallographic raw dataUlf Ryde, Lars Olsen, Kristina NilssonJournal of Computational Chemistry|July 13, 2002
Electronic state of small and large cavities for methane hydrateT Ida, M Mizuno, K EndoJournal of Computational Chemistry|July 13, 2002
Gravitational smoothing as a global optimization strategyT W Whitfield, John E StraubJournal of Computational Chemistry|July 13, 2002
Use of exchange maximization to generate starting vectors for self-consistent field calculations on metal cluster/adsorbate systemsR J Buenker, J L Whitten, E I Izgorodina, et al.Journal of Computational Chemistry|July 13, 2002
Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapineOdonírio Abrahão-Júnior, Paulo G. B. D. Nascimento, Sérgio E. GalembeckJournal of Computational Chemistry|July 13, 2002
A new program for optimizing periodic boundary models of solvated biomolecules (PBCAID)Xiaoliang Qian, Daniel Strahs, Tamar SchlickJournal of Computational Chemistry|May 16, 2002
Spin densities in two-component relativistic density functional calculations: noncollinear versus collinear approachChristoph Van WüllenPageof 598