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Journal of Computational Chemistry|April 11, 2009
Identifying the O2 diffusion and reduction mechanisms on CeO2 electrolyte in solid oxide fuel cells: a DFT + U studyHsin-Tsung Chen, Jee-Gong Chang, Hui-Lung Chen, et al.Journal of Computational Chemistry|April 11, 2009
Structures and thermodynamics of biphenyl dihydrodiol stereoisomers and their metabolites in the enzymatic degradation of arene xenobioticsLuis F Pacios, Víctor M Campos, Irene Merino, et al.Journal of Computational Chemistry|April 11, 2009
Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculationsJacopo Sgrignani, Claudia Bonaccini, Giovanni Grazioso, et al.Journal of Computational Chemistry|July 21, 2009
New angle-dependent potential energy function for backbone-backbone hydrogen bond in protein-protein interactionsHwanho Choi, Hongsuk Kang, Hwangseo ParkJournal of Computational Chemistry|September 25, 2009
Model studies of the optical rotation, and theoretical determination of its sign for beta-pinene and trans-pinaneAngelika Baranowska, Krzysztof Z Łaczkowski, Andrzej J SadlejJournal of Computational Chemistry|April 22, 2009
All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell sizeR A Evarestov, M V LosevJournal of Computational Chemistry|February 21, 2009
Time-dependent density functional calculations on the electronic spectra of the neutral nickel complex [Ni(LISQ)2] (LISQ = 3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-)) and its monoanion and dicationVinzenz BachlerJournal of Computational Chemistry|April 8, 2009
Theoretical prediction regarding structural and thermodynamical characteristics of stable CH3PO2 isomers and unimolecular decomposition mechanisms of species CH3P(=O)2, CH3O-P=O, and CH2=P(=O)OHWei Kan, Hua Zhong, Hai-Tao YuJournal of Computational Chemistry|April 8, 2009
Current performance gains from utilizing the GPU or the ASIC MDGRAPE-3 within an enhanced Poisson Boltzmann approachTetsu Narumi, Kenji Yasuoka, Makoto Taiji, et al.Journal of Computational Chemistry|April 9, 2009
First principles investigation on the ultra-incompressible and hard TaNErjun Zhao, Bo Hong, Jian Meng, et al.Pageof 598