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Journal of Chemical Theory and Computation|September 14, 2017
Stratified UWHAM and Its Stochastic Approximation for Multicanonical Simulations Which Are Far from EquilibriumBin W Zhang, Nanjie Deng, Zhiqiang Tan, et al.Journal of Chemical Theory and Computation|March 26, 2016
Transmembrane Potential Modeling: Comparison between Methods of Constant Electric Field and Ion ImbalanceJosef Melcr, Daniel Bonhenry, Štěpán Timr, et al.Journal of Chemical Theory and Computation|March 30, 2016
Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature DependenceShiladitya Banerjee, Alberto Baiardi, Julien Bloino, et al.Journal of Chemical Theory and Computation|April 26, 2016
Effect of the Exchange-Correlation Potential on the Transferability of Brønsted-Evans-Polanyi Relationships in Heterogeneous CatalysisJosé L C Fajín, Francesc Viñes, M Natália D S Cordeiro, et al.Journal of Chemical Theory and Computation|April 13, 2016
TaBoo SeArch Algorithm with a Modified Inverse Histogram for Reproducing Biologically Relevant Rare Events of ProteinsRyuhei Harada, Yu Takano, Yasuteru ShigetaJournal of Chemical Theory and Computation|May 10, 2016
Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet TransitionsZhendong Li, Wenjian LiuJournal of Chemical Theory and Computation|May 10, 2016
A Practical Guide to Density Matrix Embedding Theory in Quantum ChemistrySebastian Wouters, Carlos A Jiménez-Hoyos, Qiming Sun, et al.Journal of Chemical Theory and Computation|May 11, 2016
Oxygen Vacancies of Anatase(101): Extreme Sensitivity to the Density Functional Theory MethodMai-Anh Ha, Anastassia N AlexandrovaJournal of Chemical Theory and Computation|May 11, 2016
Molecular Mechanics (MM4) Studies on Unusually Long Carbon-Carbon Bond Distances in HydrocarbonsNorman L Allinger, Jenn-Huei Lii, Henry F SchaeferJournal of Chemical Theory and Computation|March 17, 2016
Many-Electron Integrals over Gaussian Basis Functions. I. Recurrence Relations for Three-Electron IntegralsGiuseppe M J Barca, Pierre-François Loos, Peter M W GillPageof 1,126