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Journal of Chemical Theory and Computation|July 9, 2016
CNT-Confinement Effects on the Menshutkin SN2 Reaction: The Role of Nonbonded InteractionsPietro Giacinto, Francesco Zerbetto, Andrea Bottoni, et al.Journal of Chemical Theory and Computation|July 28, 2017
Multiscale Molecular Dynamics Simulations of Polaritonic ChemistryHoi Ling Luk, Johannes Feist, J Jussi Toppari, et al.Journal of Chemical Theory and Computation|July 29, 2017
Theoretical S1 ← S0 Absorption Energies of the Anionic Forms of Oxyluciferin by Variational Monte Carlo and Many-Body Green's Function TheoryEmanuele Coccia, Daniele Varsano, Leonardo GuidoniJournal of Chemical Theory and Computation|July 19, 2017
Quadrupolar NMR Relaxation from ab Initio Molecular Dynamics: Improved Sampling and Cluster Models versus Periodic CalculationsAdam Philips, Alex Marchenko, Lionel A Truflandier, et al.Journal of Chemical Theory and Computation|July 21, 2017
Fully Atomistic Aβ40 and Aβ42 Oligomers in Water: Observation of Porelike ConformationsMatthew J Voelker, Bogdan Barz, Brigita UrbancJournal of Chemical Theory and Computation|September 14, 2017
Coupled-Cluster in Real Space. 1. CC2 Ground State Energies Using Multiresolution AnalysisJakob S Kottmann, Florian A BischoffJournal of Chemical Theory and Computation|June 17, 2016
A New Method To Evaluate Excited States Lifetimes Based on Green's Function: Application to Dye-Sensitized Solar CellsDavid Sulzer, Satoru Iuchi, Koji YasudaJournal of Chemical Theory and Computation|September 7, 2017
Stochastic GW Calculations for MoleculesVojtěch Vlček, Eran Rabani, Daniel Neuhauser, et al.Journal of Chemical Theory and Computation|September 13, 2017
Simulation of Reversible Protein-Protein Binding and Calculation of Binding Free Energies Using Perturbed Distance RestraintsJan Walther Perthold, Chris OostenbrinkJournal of Chemical Theory and Computation|September 13, 2017
Efficient Reconstruction of CAS-CI-Type Wave Functions for a DMRG State Using Quantum Information Theory and a Genetic AlgorithmZhen Luo, Yingjin Ma, Chungen Liu, et al.Pageof 1,126