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Journal of Chemical Theory and Computation|December 5, 2015
Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation BarriersDavid Casanova, Sergey Gusarov, Andriy Kovalenko, et al.Journal of Chemical Theory and Computation|December 5, 2015
Catalytic Carbon-Halogen Bond Activation: Trends in Reactivity, Selectivity, and SolvationG Theodoor de Jong, F Matthias BickelhauptJournal of Chemical Theory and Computation|December 5, 2015
Theoretical Studies on the Color-Tuning Mechanism in Retinal ProteinsKazuhiro Fujimoto, Shigehiko Hayashi, Jun-Ya Hasegawa, et al.Journal of Chemical Theory and Computation|December 5, 2015
Multiscale Optimization of a Truncated Newton Minimization Algorithm and Application to Proteins and Protein-Ligand ComplexesKai Zhu, Michael R Shirts, Richard A Friesner, et al.Journal of Chemical Theory and Computation|December 5, 2015
Structure and Stability of Small ZnCn ClustersCarmen Barrientos, Pilar Redondo, Antonio LargoJournal of Chemical Theory and Computation|December 5, 2015
Geometry Optimization of a Ru(IV) Allyl Dicationic Complex: A DFT Failure?Maria José Calhorda, Paul S Pregosin, Luis F VeirosJournal of Chemical Theory and Computation|December 1, 2015
Simulating POPC and POPC/POPG Bilayers: Conserved Packing and Altered Surface ReactivityLorant Janosi, Alemayehu A GorfeJournal of Chemical Theory and Computation|December 1, 2015
Simulating Lattice Spin Models on Graphics Processing UnitsTal Levy, Guy Cohen, Eran RabaniJournal of Chemical Theory and Computation|December 1, 2015
Transferability of Atomic Properties in Molecular Partitioning: A ComparisonYu Zhang, Adam WassermanJournal of Chemical Theory and Computation|December 1, 2015
Investigation of Self-Interaction Corrections for an Exactly Solvable Model System: Orbital Dependence and Electron LocalizationDaniel Vieira, K CapellePageof 1,126