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Journal of Chemical Theory and Computation|December 16, 2016
Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure PredictionSarah R Whittleton, A Otero-de-la-Roza, Erin R JohnsonJournal of Chemical Theory and Computation|March 11, 2014
Protein Field Effect on the Dark State of 11-cis Retinal in Rhodopsin by Quantum Monte Carlo/Molecular MechanicsEmanuele Coccia, Daniele Varsano, Leonardo GuidoniJournal of Chemical Theory and Computation|February 9, 2017
Transforming the Energy Landscape of a Coiled-Coil Peptide via Point MutationsKonstantin Röder, David J WalesJournal of Chemical Theory and Computation|February 14, 2017
Ultrafast Excited-State Decays in [Re(CO)3(N,N)(L)]n+: Nonadiabatic Quantum DynamicsMaria Fumanal, Etienne Gindensperger, Chantal DanielJournal of Chemical Theory and Computation|January 18, 2017
GW100: A Plane Wave Perspective for Small MoleculesEmanuele Maggio, Peitao Liu, Michiel J van Setten, et al.Journal of Chemical Theory and Computation|January 18, 2017
Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb IntegralsIvan Duchemin, Jing Li, Xavier BlaseJournal of Chemical Theory and Computation|January 19, 2017
Theory and Applications of Generalized Pipek-Mezey Wannier FunctionsElvar Ö Jónsson, Susi Lehtola, Martti Puska, et al.Journal of Chemical Theory and Computation|January 25, 2017
A General Sparse Tensor Framework for Electronic Structure TheorySamuel Manzer, Evgeny Epifanovsky, Anna I Krylov, et al.Journal of Chemical Theory and Computation|January 26, 2017
Analyzing and Driving Cluster Formation in Atomistic SimulationsGareth A Tribello, Federico Giberti, Gabriele C Sosso, et al.Journal of Chemical Theory and Computation|February 11, 2017
Combining Evolutionary Algorithms with Clustering toward Rational Global Structure Optimization at the Atomic ScaleMathias S Jørgensen, Michael N Groves, Bjørk HammerPageof 1,126