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Journal of Chemical Theory and Computation|November 19, 2015
Mechanism of Folding and Binding of an Intrinsically Disordered Protein As Revealed by ab Initio SimulationsMateusz Kurcinski, Andrzej Kolinski, Sebastian KmiecikJournal of Chemical Theory and Computation|November 19, 2015
Description of Polar Chemical Bonds from the Quantum Mechanical Interference PerspectiveFelipe Fantuzzi, Marco Antonio Chaer NascimentoJournal of Chemical Theory and Computation|November 19, 2015
A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight BindingAnthony Scemama, Nicolas Renon, Mathias RapacioliJournal of Chemical Theory and Computation|November 19, 2015
Theoretical Study of the Local and Charge-Transfer Excitations in Model Complexes of Pentacene-C60 Using Tuned Range-Separated Hybrid FunctionalsCai-Rong Zhang, John S Sears, Bing Yang, et al.Journal of Chemical Theory and Computation|November 19, 2015
Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and KineticsAndreas V Copan, Alexander Yu Sokolov, Henry F SchaeferJournal of Chemical Theory and Computation|November 19, 2015
Efficient Calculations of Molecular Linear Response Properties for Spectral RegionsJoanna Kauczor, Patrick NormanJournal of Chemical Theory and Computation|November 19, 2015
Interactions of Alkanolamines with Water: Excess Enthalpies and Hydrogen BondingMickaël R Simond, Karine Ballerat-Busserolles, Jean-Yves Coxam, et al.Journal of Chemical Theory and Computation|November 19, 2015
Effect of Anharmonicity on Adsorption ThermodynamicsGiovanniMaria Piccini, Joachim SauerJournal of Chemical Theory and Computation|November 19, 2015
Parametrization of Extended Gaussian Disorder Models from Microscopic Charge Transport SimulationsPascal Kordt, Ole Stenzel, Björn Baumeier, et al.Journal of Chemical Theory and Computation|November 19, 2015
Systematic Method for Thermomechanically Consistent Coarse-Graining: A Universal Model for Methacrylate-Based PolymersDavid D Hsu, Wenjie Xia, Steven G Arturo, et al.Pageof 1,139