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Journal of Computational Chemistry|December 30, 2003
QM/MM study of aqueous solvation of the uranyl fluoride [UO2F4(2-)] complexIvan Infante, Lucas VisscherJournal of Computational Chemistry|December 30, 2003
Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theoryXavier Fradera, Miquel SolàJournal of Computational Chemistry|December 30, 2003
Analysis of the intermolecular interactions between CH3OCH3, CF3OCH3, CF3OCF3, and CH2F2, CHF3Shingo Urata, Seiji Tsuzuki, Akira Takada, et al.Journal of Computational Chemistry|November 3, 2004
Ab initio quantum mechanical study of the binding energies of human estrogen receptor alpha with its ligands: an application of fragment molecular orbital methodKaori Fukuzawa, Kazuo Kitaura, Masami Uebayasi, et al.Journal of Computational Chemistry|September 25, 2004
Fast fragments: the development of a parallel effective fragment potential methodHeather M Netzloff, Mark S GordonJournal of Computational Chemistry|September 25, 2004
A polynomial version of the generator coordinate Dirac-Fock methodRoberto L A Haiduke, Luiz G M De Macedo, Rugles C Barbosa, et al.Journal of Computational Chemistry|October 9, 2004
Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputersRamkumar V Vadali, Yan Shi, Sameer Kumar, et al.Journal of Computational Chemistry|October 16, 2004
Prediction of physicochemical properties of organic molecules using van der Waals surface electrostatic potentialsChan Kyung Kim, Kyung A Lee, Kwan Hoon Hyun, et al.Journal of Computational Chemistry|November 18, 2004
Charge distribution in the water molecule--a comparison of methodsF Martin, H ZipseJournal of Computational Chemistry|November 13, 2004
Parallelization of MRCI based on hole-particle symmetryBing Suo, Gaohong Zhai, Yubin Wang, et al.Pageof 598