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Journal of Chemical Theory and Computation|November 21, 2015
Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and BiomoleculesFlorent Hédin, Nuria Plattner, J D Doll, et al.Journal of Chemical Theory and Computation|November 21, 2015
Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel ArchitecturesVictor M Anisimov, Gregory H Bauer, Kalyana Chadalavada, et al.Journal of Chemical Theory and Computation|November 21, 2015
Metropolis Evaluation of the Hartree-Fock Exchange EnergyYael Cytter, Daniel Neuhauser, Roi BaerJournal of Chemical Theory and Computation|November 21, 2015
A Parametrized Coupled-Pair Functional for Molecular Interactions: PCPF-MIDaniel R Nascimento, A Eugene DePrinceJournal of Chemical Theory and Computation|November 21, 2015
Charge Anisotropy: Where Atomic Multipoles Matter MostChristian Kramer, Alexander Spinn, Klaus R LiedlJournal of Chemical Theory and Computation|November 21, 2015
A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase SimulationsStefan GrimmeJournal of Chemical Theory and Computation|November 21, 2015
High-Accuracy Vibrational Computations for Transition-Metal Complexes Including Anharmonic Corrections: Ferrocene, Ruthenocene, and Osmocene as Test CasesCamille Latouche, Federico Palazzetti, Dimitrios Skouteris, et al.Journal of Chemical Theory and Computation|November 21, 2015
Free Energies of Quantum Particles: The Coupled-Perturbed Quantum Umbrella Sampling MethodWilliam J Glover, Jennifer R Casey, Benjamin J SchwartzJournal of Chemical Theory and Computation|November 21, 2015
Direct Mixing of Atomistic Solutes and Coarse-Grained WaterMario Orsi, Wei Ding, Michail PalaiokostasJournal of Chemical Theory and Computation|November 21, 2015
A Newfound Cancer-Activating Mutation Reshapes the Energy Landscape of Estrogen-Binding DomainWei Huang, Krishnakumar M Ravikumar, Sichun YangPageof 1,135