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Journal of Chemical Theory and Computation|November 21, 2015
Exploring the Unfolding Pathway of Maltose Binding Proteins: An Integrated Computational ApproachCarlo Guardiani, Daniele Di Marino, Anna Tramontano, et al.Journal of Chemical Theory and Computation|November 21, 2015
Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier EstimationJames F Dama, Grant Rotskoff, Michele Parrinello, et al.Journal of Chemical Theory and Computation|November 21, 2015
Benchmark Torsional Potentials of Building Blocks for Conjugated Materials: Bifuran, Bithiophene, and BiselenopheneJacob W G Bloom, Steven E WheelerJournal of Chemical Theory and Computation|November 21, 2015
Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation SpectraAchintya Kumar Dutta, Jitendra Gupta, Nayana Vaval, et al.Journal of Chemical Theory and Computation|November 21, 2015
Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type FunctionalsBun Chan, Andrew T B Gilbert, Peter M W Gill, et al.Journal of Chemical Theory and Computation|November 21, 2015
Electrostatic Forces: Formulas for the First Derivatives of a Polarizable, Anisotropic Electrostatic Potential Energy Function Based on Machine LearningMatthew J L Mills, Paul L A PopelierJournal of Chemical Theory and Computation|November 21, 2015
Filling the Gap between Pseudopotential and All-Electron Schemes: Frozen-Core Calculations with Efficient Use of Density-FittingHermann StollJournal of Chemical Theory and Computation|November 21, 2015
Minimalist Model for the Dynamics of Helical Polypeptides: A Statistic-Based ParametrizationGiulia Lia Beatrice Spampinato, Giuseppe Maccari, Valentina TozziniJournal of Chemical Theory and Computation|November 21, 2015
Benchmark Many-Body GW and Bethe-Salpeter Calculations for Small Transition Metal MoleculesSabine Körbel, Paul Boulanger, Ivan Duchemin, et al.Journal of Chemical Theory and Computation|November 21, 2015
Role of Protonation State and Solvation on the pH Dependent Optical Properties of Bromocresol GreenN Arul Murugan, Sigurd Schrader, Hans ÅgrenPageof 1,135