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Journal of Chemical Theory and Computation|December 5, 2015
Group Polarizability Model for Molecular Mechanics Energy FunctionsKim Palmo, Samuel KrimmJournal of Chemical Theory and Computation|December 5, 2015
Results from an Early Polarization Model Based on Maxwell's Invariant Multipole FormMihaly MezeiJournal of Chemical Theory and Computation|December 5, 2015
Binding of Gold Nanoclusters with Size-Expanded DNA Bases: A Computational Study of Structural and Electronic PropertiesPurshotam Sharma, Himanshu Singh, Sitansh Sharma, et al.Journal of Chemical Theory and Computation|December 5, 2015
Revised Basis Sets for the LANL Effective Core PotentialsLindsay E Roy, P Jeffrey Hay, Richard L MartinJournal of Chemical Theory and Computation|December 5, 2015
First Principles Study of Alkali-Tyrosine Complexes: Alkali Solvation and Redox PropertiesFrancesca Costanzo, Marialore Sulpizi, Raffaele Guido Della Valle, et al.Journal of Chemical Theory and Computation|December 5, 2015
Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy SurfacesJonas Danielsson, Markus MeuwlyJournal of Chemical Theory and Computation|December 5, 2015
Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol DehalogenaseKathrin H Hopmann, Fahmi HimoJournal of Chemical Theory and Computation|December 5, 2015
Spatial Decomposition of Translational Water-Water Correlation Entropy in Binding PocketsCrystal N Nguyen, Tom Kurtzman, Michael K GilsonJournal of Chemical Theory and Computation|December 5, 2015
Impact of PES on MD Results of the Coalescence of M2 + M with M = Ir, Pt, Au, AgTiffany Pawluk, Li Xiao, Jennifer Yukna, et al.Journal of Chemical Theory and Computation|December 5, 2015
Monte Carlo Simulations of an Isolated n-Octadecane Chain Solvated in Water-Acetonitrile MixturesLi Sun, J Ilja Siepmann, Mark R SchurePageof 1,126