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Journal of Chemical Theory and Computation|November 20, 2015
Toward a Broadly Applicable Force Field for d(6)-Piano Stool ComplexesMaurus H Schmid, Thomas R Ward, Markus MeuwlyJournal of Chemical Theory and Computation|November 20, 2015
Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI StudyDiane Bousquet, Ryoichi Fukuda, Phornphimon Maitarad, et al.Journal of Chemical Theory and Computation|November 20, 2015
The Theory of Ultra-Coarse-Graining. 1. General PrinciplesJames F Dama, Anton V Sinitskiy, Martin McCullagh, et al.Journal of Chemical Theory and Computation|November 20, 2015
A Mixed Protein Structure Network and Elastic Network Model Approach to Predict the Structural Communication in Biomolecular Systems: The PDZ2 Domain from Tyrosine Phosphatase 1E As a Case StudyFrancesco Raimondi, Angelo Felline, Michele Seeber, et al.Journal of Chemical Theory and Computation|November 20, 2015
Transient Polymorphism in NaClFederico Giberti, Gareth A Tribello, Michele ParrinelloJournal of Chemical Theory and Computation|November 20, 2015
Monte Carlo Simulation Methods for Computing Liquid-Vapor Saturation Properties of Model SystemsKaustubh S Rane, Sabharish Murali, Jeffrey R ErringtonJournal of Chemical Theory and Computation|November 20, 2015
Revisitation of Nonorthogonal Spin Adaptation in Coupled Cluster TheoryDevin A Matthews, Jürgen Gauss, John F StantonJournal of Chemical Theory and Computation|November 20, 2015
Exploration of Various Aspects of UGA-SUMRCC: Size Extensivity, Possible Use of Sufficiency Conditions, and an Extension for Direct Determination of Energy DifferencesAvijit Shee, Sangita Sen, Debashis MukherjeeJournal of Chemical Theory and Computation|November 20, 2015
A Tuned LRC-DFT Design of Ambipolar Diketopyrrolopyrrole-Containing Quinoidal Molecules Interesting for Molecular ElectronicsGregorio García, José M Granadino-Roldán, Alfonso Hernández-Laguna, et al.Journal of Chemical Theory and Computation|November 20, 2015
Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical ModelsXin Wu, Walter Thiel, Soroosh Pezeshki, et al.Pageof 1,126