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Journal of Chemical Theory and Computation|November 21, 2015
A Multiwavelet Treatment of the Quantum Subsystem in Quantum Wavepacket Ab Initio Molecular Dynamics through an Hierarchical Partitioning of Momentum SpaceAlexander H Prociuk, Srinivasan S IyengarJournal of Chemical Theory and Computation|November 21, 2015
Ab Initio Quantum Mechanical Description of Noncovalent Interactions at Its Limits: Approaching the Experimental Dissociation Energy of the HF DimerJan Řezáč, Pavel HobzaJournal of Chemical Theory and Computation|November 21, 2015
Near Equivalence of Intrinsic Atomic Orbitals and Quasiatomic OrbitalsTomasz JanowskiJournal of Chemical Theory and Computation|November 21, 2015
New SCS- and SOS-MP2 Coefficients Fitted to Semi-Coulombic SystemsJason Rigby, Ekaterina I IzgorodinaJournal of Chemical Theory and Computation|November 21, 2015
Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm-Dancoff ApproximationDario Rocca, Márton Vörös, Adam Gali, et al.Journal of Chemical Theory and Computation|November 21, 2015
The Development of a Classical Force Field To Determine the Selectivity of an Aqueous Fe(3+)-EDA Complex for TcO4(-) and SO4(2.)Christopher D Williams, Neil A Burton, Karl P Travis, et al.Journal of Chemical Theory and Computation|November 21, 2015
Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water InterfacesMuhammad Faheem, Andreas HeydenJournal of Chemical Theory and Computation|November 21, 2015
An Infinite Order Discrete Variable Representation of an Effective Mass Hamiltonian: Application to Exciton Wave Functions in Quantum Confined NanostructuresAlexey L Kaledin, Tianquan Lian, Craig L Hill, et al.Journal of Chemical Theory and Computation|November 21, 2015
Energetics of Hydrophilic Protein-Protein Association and the Role of WaterOzlem Ulucan, Tanushree Jaitly, Volkhard HelmsJournal of Chemical Theory and Computation|November 21, 2015
FAST Conformational Searches by Balancing Exploration/Exploitation Trade-OffsMaxwell I Zimmerman, Gregory R BowmanPageof 1,135