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Journal of Chemical Theory and Computation|November 27, 2015
Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic MoleculesAdi Makmal, Stephan Kümmel, Leeor KronikJournal of Chemical Theory and Computation|November 27, 2015
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost AlternativesM Pitoňák, T Janowski, P Neogrády, et al.Journal of Chemical Theory and Computation|November 27, 2015
United Atom Lipid Parameters for Combination with the Optimized Potentials for Liquid Simulations All-Atom Force FieldJakob P Ulmschneider, Martin B UlmschneiderJournal of Chemical Theory and Computation|November 27, 2015
Chemical Detail Force Fields for Mesogenic MoleculesIvo Cacelli, Antonella Cimoli, Luca De Gaetani, et al.Journal of Chemical Theory and Computation|November 27, 2015
Pressure Annealing as a Complement to Temperature Annealing To Find Low-Energy Structures of Oligomeric MoleculesChristopher Adam Hixson, Ralph A WheelerJournal of Chemical Theory and Computation|November 27, 2015
Structure Prediction of Bis(amino acidato)copper(II) Complexes with a New Force Field for Molecular ModelingJasmina Sabolović, Vjeran GomziJournal of Chemical Theory and Computation|November 27, 2015
Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like ApproachThomas D Kühne, Matthias Krack, Michele ParrinelloJournal of Chemical Theory and Computation|November 27, 2015
Molecular Dynamics Simulations of Solvation and Solvent Reorganization Dynamics in CO2-Expanded Methanol and AcetoneJohn L Gohres, Alexander V Popov, Rigoberto Hernandez, et al.Journal of Chemical Theory and Computation|November 27, 2015
pKa Calculation of Some Biologically Important Carbon Acids - An Assessment of Contemporary Theoretical ProceduresJunming Ho, Michelle L CooteJournal of Chemical Theory and Computation|November 27, 2015
Conformational Studies of Methyl β-d-Arabinofuranoside Using the AMBER/GLYCAM ApproachHashem A Taha, Norberto Castillo, Pierre-Nicholas Roy, et al.Pageof 1,139