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Journal of Chemical Theory and Computation|November 26, 2015
Computational Study of Absorption Spectra of the Photoconvertible Fluorescent Protein EosFP in Different Protonation StatesPetra ImhofJournal of Chemical Theory and Computation|November 26, 2015
Thermodynamics of Decaalanine Stretching in Water Obtained by Adaptive Steered Molecular Dynamics SimulationsGungor Ozer, Stephen Quirk, Rigoberto HernandezJournal of Chemical Theory and Computation|November 26, 2015
Modified Anderson Method for Accelerating 3D-RISM Calculations Using Graphics Processing UnitYutaka Maruyama, Fumio HirataJournal of Chemical Theory and Computation|November 26, 2015
Two Dimensional Epitaxial Water Adlayer on Mica with Graphene Coating: An ab Initio Molecular Dynamics StudyHui Li, Xiao Cheng ZengJournal of Chemical Theory and Computation|November 26, 2015
Application of Local Second-Order Møller-Plesset Perturbation Theory to the Study of Structures in SolutionJohannes M Dieterich, João C A Oliveira, Ricardo A MataJournal of Chemical Theory and Computation|November 26, 2015
Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and DelocalizationJordan J Phillips, Juan E PeraltaJournal of Chemical Theory and Computation|November 26, 2015
Physical Nature of Substituent Effects in XH/π InteractionsJacob W G Bloom, Rajesh K Raju, Steven E WheelerJournal of Chemical Theory and Computation|November 26, 2015
Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set AssessmentJinmei Zhang, Edward F ValeevJournal of Chemical Theory and Computation|November 26, 2015
On the Computation of Adiabatic Energies in Aza-Boron-Dipyrromethene DyesSiwar Chibani, Boris Le Guennic, Azzam Charaf-Eddin, et al.Journal of Chemical Theory and Computation|November 26, 2015
First-Principles Predictions of Thermoelectric Figure of Merit for Organic Materials: Deformation Potential ApproximationJianming Chen, Dong Wang, Zhigang ShuaiPageof 1,139