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Journal of Computational Chemistry|May 5, 2009
Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case studyTamar Ansbacher, Hemant Kumar Srivastava, Jan M L Martin, et al.Journal of Computational Chemistry|May 8, 2009
PAPER--accelerating parallel evaluations of ROCSImran S Haque, Vijay S PandeJournal of Computational Chemistry|May 8, 2009
Lambda-dynamics free energy simulation methodsJennifer L Knight, Charles L BrooksJournal of Computational Chemistry|May 8, 2009
Properties of halogen atoms for representing intermolecular electrostatic interactions related to halogen bonding and their substituent effectsHajime Torii, Masaki YoshidaJournal of Computational Chemistry|May 8, 2009
Crystal contacts as nature's docking solutionsEvgeny KrissinelJournal of Computational Chemistry|May 8, 2009
Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamicsM Bonomi, A Barducci, M ParrinelloJournal of Computational Chemistry|May 8, 2009
Excess electron is trapped in a large single molecular cage C60F60Yin-Feng Wang, Zhi-Ru Li, Di Wu, et al.Journal of Computational Chemistry|May 8, 2009
Exploration of density functional methods for one-electron reduction potential of nitrobenzenesRoman I Zubatyuk, Leonid Gorb, Oleg V Shishkin, et al.Journal of Computational Chemistry|August 6, 2009
Electronic properties for small tin clusters Sn(n) (n < or = 20) from density functional theory and the convergence toward the solid stateBehnam Assadollahzadeh, Sascha Schäfer, Peter SchwerdtfegerJournal of Computational Chemistry|May 13, 2009
First-principle calculations on CO oxidation catalyzed by a gold nanoparticleHsin-Tsung Chen, Jee-Gong Chang, Shin-Pon Ju, et al.Pageof 598