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Journal of Chemical Theory and Computation|March 22, 2018
Negative Deviations from the Debye-Hückel Limiting Law for High-Charge Polyvalent Electrolytes: Are They Real?Dan FraenkelJournal of Chemical Theory and Computation|March 23, 2018
DFT-SAPT Intermolecular Interaction Energies Employing Exact-Exchange Kohn-Sham Response MethodsAndreas HeßelmannJournal of Chemical Theory and Computation|March 23, 2018
Influence of Solvent Representation on Nuclear Shielding Calculations of Protonation States of Small Biological MoleculesChristina C Roggatz, Mark Lorch, David M BenoitJournal of Chemical Theory and Computation|March 23, 2018
Direct Molecular Dynamics Simulation of Nucleation during Supersonic Expansion of Gas to a VacuumMartin Klíma, Jiří KolafaJournal of Chemical Theory and Computation|November 29, 2018
Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with AnionsSibali Debnath, Arkajyoti Sengupta, K V Jovan Jose, et al.Journal of Chemical Theory and Computation|November 29, 2018
Electron-Spin Structure and Metal-Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium CatalystsPankaj L Bora, Jan Novotný, Kenneth Ruud, et al.Journal of Chemical Theory and Computation|January 9, 2019
Understanding Carrier Transport in Organic Semiconductors: Computation of Charge Mobility Considering Quantum Nuclear Tunneling and Delocalization EffectsYuqian Jiang, Hua Geng, Weitang Li, et al.Journal of Chemical Theory and Computation|January 9, 2019
Developments and Applications of Coil-Library-Based Residue-Specific Force Fields for Molecular Dynamics Simulations of Peptides and ProteinsFan Jiang, Hao-Nan Wu, Wei Kang, et al.Journal of Chemical Theory and Computation|January 9, 2019
Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field MethodMatthew R Hermes, Laura GagliardiJournal of Chemical Theory and Computation|December 5, 2018
Toward Learned Chemical Perception of Force Field Typing RulesCamila Zanette, Caitlin C Bannan, Christopher I Bayly, et al.Pageof 1,126