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Journal of Chemical Theory and Computation|November 24, 2015
Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach IILoriano Storchi, Sergio Rampino, Leonardo Belpassi, et al.Journal of Chemical Theory and Computation|November 24, 2015
Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction EnergiesJoachim Friedrich, Julia HänchenJournal of Chemical Theory and Computation|November 24, 2015
Revisiting the Nonadiabatic Process in 1,2-DioxetanePooria Farahani, Daniel Roca-Sanjuán, Felipe Zapata, et al.Journal of Chemical Theory and Computation|November 24, 2015
Elastic Network Models of Nucleic Acids FlexibilityPiotr Setny, Martin ZachariasJournal of Chemical Theory and Computation|November 24, 2015
Statistical Validation of Absolute Configuration Assignment in Vibrational Optical ActivityJelle Vandenbussche, Patrick Bultinck, Anna K Przybył, et al.Journal of Chemical Theory and Computation|November 24, 2015
Ground- and Excited-State Geometry Optimization of Small Organic Molecules with Quantum Monte CarloRiccardo Guareschi, Claudia FilippiJournal of Chemical Theory and Computation|November 24, 2015
SPAM: A Simple Approach for Profiling Bound Water MoleculesGuanglei Cui, Jason M Swails, Eric S ManasJournal of Chemical Theory and Computation|November 24, 2015
Multiscale Modeling of Chemistry in Water: Are We There Yet?Rosa E Bulo, Carine Michel, Paul Fleurat-Lessard, et al.Journal of Chemical Theory and Computation|November 24, 2015
Molecular Dynamics Simulations Accelerated by GPU for Biological Macromolecules with a Non-Ewald Scheme for Electrostatic InteractionsTadaaki Mashimo, Yoshifumi Fukunishi, Narutoshi Kamiya, et al.Journal of Chemical Theory and Computation|November 24, 2015
Replica-Averaged MetadynamicsCarlo Camilloni, Andrea Cavalli, Michele VendruscoloPageof 1,135