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Journal of Chemical Theory and Computation|December 1, 2015
Excited State Potential Energy Surfaces of Polyenes and Protonated Schiff BasesRobert Send, Dage Sundholm, Mikael P Johansson, et al.Journal of Chemical Theory and Computation|December 1, 2015
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic MoleculesDenis Jacquemin, Valérie Wathelet, Eric A Perpète, et al.Journal of Chemical Theory and Computation|December 1, 2015
1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free EnergiesNuno M Garrido, António J Queimada, Miguel Jorge, et al.Journal of Chemical Theory and Computation|December 1, 2015
Intramolecular Basis Set Superposition Error Effects on the Planarity of DNA and RNA NucleobasesDavid Asturiol, Miquel Duran, Pedro SalvadorJournal of Chemical Theory and Computation|December 1, 2015
Structural Dynamics of Thrombin-Binding DNA Aptamer d(GGTTGGTGTGGTTGG) Quadruplex DNA Studied by Large-Scale Explicit Solvent SimulationsRoman Reshetnikov, Andrey Golovin, Vera Spiridonova, et al.Journal of Chemical Theory and Computation|December 1, 2015
Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective PotentialsHanning Chen, Pu Liu, Gregory A VothJournal of Chemical Theory and Computation|December 1, 2015
Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical AccuracyMarcel Swart, Miquel Solà, F Matthias BickelhauptJournal of Chemical Theory and Computation|November 27, 2015
Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium ClustersKristina D Closser, Qinghui Ge, Yuezhi Mao, et al.Journal of Chemical Theory and Computation|November 27, 2015
Electronic Zero-Point Oscillations in the Strong-Interaction Limit of Density Functional TheoryPaola Gori-Giorgi, Giovanni Vignale, Michael SeidlJournal of Chemical Theory and Computation|November 27, 2015
Long-Range-Corrected Hybrids Based on a New Model Exchange HoleElon Weintraub, Thomas M Henderson, Gustavo E ScuseriaPageof 1,139