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Journal of Chemical Theory and Computation|November 18, 2015
Molecular Modeling of Cetylpyridinium Bromide, a Cationic Surfactant, in Solutions and MicelleRajni Verma, Archana Mishra, Katie R Mitchell-KochJournal of Chemical Theory and Computation|November 18, 2015
Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to ExperimentSarah Rauscher, Vytautas Gapsys, Michal J Gajda, et al.Journal of Chemical Theory and Computation|November 18, 2015
PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov ModelsMartin K Scherer, Benjamin Trendelkamp-Schroer, Fabian Paul, et al.Journal of Chemical Theory and Computation|November 18, 2015
Why Do Mixed Quantum-Classical Methods Describe Short-Time Dynamics through Conical Intersections So Well? Analysis of Geometric Phase EffectsRami Gherib, Ilya G Ryabinkin, Artur F IzmaylovJournal of Chemical Theory and Computation|November 18, 2015
Assessment of Orbital-Optimized MP2.5 for Thermochemistry and Kinetics: Dramatic Failures of Standard Perturbation Theory Approaches for Aromatic Bond Dissociation Energies and Barrier Heights of Radical ReactionsEmine Soydaş, Uğur BozkayaJournal of Chemical Theory and Computation|November 18, 2015
General-Order Many-Body Green's Function MethodSo Hirata, Matthew R Hermes, Jack Simons, et al.Journal of Chemical Theory and Computation|November 18, 2015
Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption SpectrumQuansong Li, Benedetta Mennucci, Michael A Robb, et al.Journal of Chemical Theory and Computation|November 18, 2015
Probing the Locality of Excited States with Linear AlgebraThibaud EtienneJournal of Chemical Theory and Computation|November 18, 2015
Time Recovery for a Complex Process Using Accelerated DynamicsS Alexis Paz, Ezequiel P M LeivaJournal of Chemical Theory and Computation|November 18, 2015
Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force FieldsFilip Moučka, Ivo Nezbeda, William R SmithPageof 1,139