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Journal of Chemical Theory and Computation|November 26, 2015
Critical Examination of Explicitly Time-Dependent Density Functional Theory for Coherent Control of Dipole SwitchingShampa Raghunathan, Mathias NestJournal of Chemical Theory and Computation|November 26, 2015
Toward Quantitative Structure-Property Relationships for Charge Transfer Rates of Polycyclic Aromatic HydrocarbonsMilind Misra, Denis Andrienko, Björn Baumeier, et al.Journal of Chemical Theory and Computation|November 26, 2015
Prediction of Charge Mobility in Amorphous Organic Materials through the Application of Hopping TheoryChoongkeun Lee, Robert Waterland, Karl SohlbergJournal of Chemical Theory and Computation|November 26, 2015
Continuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica ExchangeJason A Wallace, Jana K ShenJournal of Chemical Theory and Computation|November 29, 2015
Benchmark Applications of Variations of Multireference Equation of Motion Coupled-Cluster TheoryLee M J Huntington, Ondřej Demel, Marcel NooijenJournal of Chemical Theory and Computation|November 29, 2015
Open-Shell Formulation of the Fragment Molecular Orbital MethodSpencer R Pruitt, Dmitri G Fedorov, Kazuo Kitaura, et al.Journal of Chemical Theory and Computation|November 29, 2015
Least-Action Tunneling Transmission Coefficient for Polyatomic ReactionsRubén Meana-Pañeda, Donald G Truhlar, Antonio Fernández-RamosJournal of Chemical Theory and Computation|November 29, 2015
Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial SymmetrizationZhen Xie, Joel M BowmanJournal of Chemical Theory and Computation|November 29, 2015
Rigorous Extraction of the Anisotropic Multispin Hamiltonian in Bimetallic Complexes from the Exact Electronic HamiltonianRémi Maurice, Nathalie Guihéry, Roland Bastardis, et al.Journal of Chemical Theory and Computation|November 29, 2015
Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine DimersNoa Marom, Alexandre Tkatchenko, Matthias Scheffler, et al.Pageof 1,139