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Journal of Computational Chemistry|April 11, 2012
Simulation of multiphase systems utilizing independent force fields to control intraphase and interphase behaviorPradip K Biswas, Nadeem A Vellore, Jeremy A Yancey, et al.Journal of Computational Chemistry|April 20, 2012
First-principles calculations on thermodynamic properties of BaTiO3 rhombohedral phaseAndrei V Bandura, Robert A EvarestovJournal of Computational Chemistry|March 21, 2012
Assessment of ab initio MP2 and density functionals for characterizing the potential energy profiles of the SN2 reactions at N centerFeng YuJournal of Computational Chemistry|February 3, 2012
Multiscale simulation of small peptides: consistent conformational sampling in atomistic and coarse-grained modelsOlga Bezkorovaynaya, Alexander Lukyanov, Kurt Kremer, et al.Journal of Computational Chemistry|December 20, 2011
On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulationsKatharina Meier, Walter Thiel, Wilfred F van GunsterenJournal of Computational Chemistry|December 20, 2011
Thermodynamics and kinetics of large-time-step molecular dynamicsFrancesco Rao, Martin SpichtyJournal of Computational Chemistry|December 17, 2011
Electronic structure, X-ray absorption, and optical spectroscopy of LaCoO(3) in the ground-state and excited-statesA Laref, S Laref, S Bin-OmranJournal of Computational Chemistry|March 23, 2011
Isomers and isomerization reactions of four nitro derivatives of methaneChaoyang Zhang, Xiaolin Wang, Mingfei ZhouJournal of Computational Chemistry|March 23, 2011
In silico prediction of deleterious single amino acid polymorphisms from amino acid sequenceShuyan Li, Lili Xi, Jiazhong Li, et al.Journal of Computational Chemistry|March 23, 2011
Fast calculation of DNMR spectra on CUDA-enabled graphics cardZsófia Szalay, János RohonczyPageof 598