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Journal of Chemical Theory and Computation|December 3, 2015
Molecular Structures and Energetics Associated with Hydrogen Atom Addition to the Guanine-Cytosine Base PairJun D Zhang, Henry F SchaeferJournal of Chemical Theory and Computation|December 3, 2015
Molecular Thermodynamics of Methane Solvation in tert-Butanol-Water MixturesMaeng-Eun Lee, Nico F A Van der VegtJournal of Chemical Theory and Computation|December 3, 2015
Computational Analysis of the Mechanism and Thermodynamics of Inhibition of Phosphodiesterase 5A by Synthetic LigandsBojan Zagrovic, Wilfred F van GunsterenJournal of Chemical Theory and Computation|December 3, 2015
Theoretical Study of the Magnetic Properties of an Mn12 Single-Molecule Magnet with a Loop Structure: The Role of the Next-Nearest Neighbor InteractionsJoan Cano, Ruben Costa, Santiago Alvarez, et al.Journal of Chemical Theory and Computation|December 3, 2015
Toward a Separate Reproduction of the Contributions to the Hartree-Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA PotentialJean-Philip Piquemal, Hilaire Chevreau, Nohad GreshJournal of Chemical Theory and Computation|December 3, 2015
New Investigations of Geometric, Electronic, and Spectroscopic Properties of Tetrapyrrolic Macrocycles by a TD-DFT Approach. Carbon, Nitrogen, and Chalcogen (O, S, Se) Peripheral Substitution Effects on Ni(II) Porphyrazinato ComplexesIvan Infante, Francesco LeljJournal of Chemical Theory and Computation|December 3, 2015
Density Functional Study of the Structure and Properties of Cu9 and Cu9(-)Patrizia Calaminici, Andreas M Köster, Zeferino Gómez-SandovalJournal of Chemical Theory and Computation|December 3, 2015
Quantum Chemical Description of Oxygen Activation Process on Co, Mn, and Mo PorphyrinsD Rutkowska-Zbik, R Tokarz-Sobieraj, M WitkoJournal of Chemical Theory and Computation|December 3, 2015
Global Potential Energy Surfaces with Correct Permutation Symmetry by Multiconfiguration Molecular MechanicsOksana Tishchenko, Donald G TruhlarJournal of Chemical Theory and Computation|December 3, 2015
Theoretical Investigation of Excited States of Oligothiophenes and of Their MonocationsUlrike SalznerPageof 1,126