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Journal of Chemical Theory and Computation|November 27, 2015
Density Functional Theory Calculation of Bonding and Charge Parameters for Molecular Dynamics Studies on [FeFe] HydrogenasesChristopher H Chang, Kwiseon KimJournal of Chemical Theory and Computation|November 27, 2015
Conformational Transition Map of an RNA GCAA Tetraloop Explored by Replica-Exchange Molecular Dynamics SimulationYufen Zhang, Xian Zhao, Yuguang MuJournal of Chemical Theory and Computation|November 27, 2015
Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZEwa Papajak, Hannah R Leverentz, Jingjing Zheng, et al.Journal of Chemical Theory and Computation|November 27, 2015
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in MacromoleculesA Ghysels, V Van Speybroeck, E Pauwels, et al.Journal of Chemical Theory and Computation|November 27, 2015
Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration InteractionYoung Min Rhee, David Casanova, Martin Head-GordonJournal of Chemical Theory and Computation|November 27, 2015
Ab Initio Molecular Dynamics Simulations of the Infrared Spectra of H3O2(-) and D3O2(.)Martina Kaledin, John M Moffitt, Craig R Clark, et al.Journal of Chemical Theory and Computation|November 27, 2015
Influence of Adsorbate-Free Atoms on Δ-XANES SignaturesStanislav StoupinJournal of Chemical Theory and Computation|November 27, 2015
Reduced Catalytic Activity of P450 2A6 Mutants with Coumarin: A Computational InvestigationWeihua Li, Hirotaka Ode, Tyuji Hoshino, et al.Journal of Chemical Theory and Computation|November 27, 2015
First-Principle Calculations of Large FullerenesPatrizia Calaminici, Gerald Geudtner, Andreas M KösterJournal of Chemical Theory and Computation|November 27, 2015
Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4'-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional TunnelingYongho Kim, Aleksandr V Marenich, Jingjing Zheng, et al.Pageof 1,139