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Journal of Chemical Theory and Computation|December 3, 2015
Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional TheoryEnrico Tapavicza, I-Chun Lin, O Anatole von Lilienfeld, et al.Journal of Chemical Theory and Computation|December 3, 2015
Meta-Optimization of Evolutionary Strategies for Empirical Potential Development: Application to Aqueous Silicate SystemsBrian C Barnes, Lev D GelbJournal of Chemical Theory and Computation|December 3, 2015
Atomistic Force Field for Azobenzene Compounds Adapted for QM/MM Simulations with Applications to Liquids and Liquid CrystalsMarcus Böckmann, Christine Peter, Luigi Delle Site, et al.Journal of Chemical Theory and Computation|December 4, 2015
Chemical Notions from the Electron DensityJaime Fernández Rico, Rafael López, Ignacio Ema, et al.Journal of Chemical Theory and Computation|December 4, 2015
A Theoretical Investigation of the Geometries and Binding Energies of Molecular Tweezer and Clip Host-Guest SystemsMaja Parac, Mihajlo Etinski, Miljenko Peric, et al.Journal of Chemical Theory and Computation|December 4, 2015
SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water ClustersCasey P Kelly, Christopher J Cramer, Donald G TruhlarJournal of Chemical Theory and Computation|December 4, 2015
1-Fluoropropane. Torsional Potential SurfaceLionel Goodman, Ronald R SauersJournal of Chemical Theory and Computation|December 4, 2015
A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base PairsTimothy J Giese, Edward C Sherer, Christopher J Cramer, et al.Journal of Chemical Theory and Computation|December 4, 2015
Effects of Calcium Binding on Structure and Autolysis Regulation in Trypsins. A Molecular Dynamics InvestigationElena Papaleo, Piercarlo Fantucci, Luca De GioiaJournal of Chemical Theory and Computation|December 4, 2015
Huge Disulfide-Linkage'S Electron Capture Variation Induced by α-Helix OrientationElise Dumont, Pierre-François Loos, Adèle D Laurent, et al.Pageof 1,126