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Journal of Chemical Theory and Computation|November 24, 2015
Surface-Tension Replica-Exchange Molecular Dynamics Method for Enhanced Sampling of Biological Membrane SystemsTakaharu Mori, Jaewoon Jung, Yuji SugitaJournal of Chemical Theory and Computation|November 24, 2015
Estimation of Interaction Potentials through the Configurational Temperature FormalismMartin Mechelke, Michael HabeckJournal of Chemical Theory and Computation|November 24, 2015
Solvent Binding Analysis and Computational Alanine Scanning of the Bovine Chymosin-Bovine κ-Casein Complex Using Molecular Integral Equation TheoryDavid S Palmer, Jesper Sørensen, Birgit Schiøtt, et al.Journal of Chemical Theory and Computation|November 24, 2015
Automatic Differentiation of the Energy within Self-consistent Tight-Binding MethodsAntonio Gamboa, Mathias Rapacioli, Fernand SpiegelmanJournal of Chemical Theory and Computation|November 24, 2015
Performance of DFT Methods in Momentum Space: Quantum Similarity Measures versus Moments of MomentumJelle Vandenbussche, Guillaume Acke, Patrick BultinckJournal of Chemical Theory and Computation|November 24, 2015
Electrostatic Potential of Insulin: Exploring the Limitations of Density Functional Theory and Force Field MethodsSofie Jakobsen, Kasper Kristensen, Frank JensenJournal of Chemical Theory and Computation|November 24, 2015
Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical HierarchyRaghunath O Ramabhadran, Krishnan RaghavachariJournal of Chemical Theory and Computation|November 24, 2015
DFTB Parameters for the Periodic Table: Part 1, Electronic StructureMohammad Wahiduzzaman, Augusto F Oliveira, Pier Philipsen, et al.Journal of Chemical Theory and Computation|November 24, 2015
Multi-state Approach to Chemical Reactivity in Fragment Based Quantum Chemistry CalculationsAdrian W Lange, Gregory A VothJournal of Chemical Theory and Computation|November 24, 2015
General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky EffectsAlberto Baiardi, Julien Bloino, Vincenzo BaronePageof 1,135