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Journal of Chemical Theory and Computation|September 7, 2019
Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional ApproximationsUliana Mordovina, Teresa E Reinhard, Iris Theophilou, et al.Journal of Chemical Theory and Computation|August 30, 2019
Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural NetworksGeng Sun, Philippe SautetJournal of Chemical Theory and Computation|August 30, 2019
What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? A Study Using Near-Exact Quantum Chemical Values for 3d Transition Metal Binary CompoundsDiptarka Hait, Norman M Tubman, Daniel S Levine, et al.Journal of Chemical Theory and Computation|September 3, 2019
pH-Dependent Protonation of the Phl p 6 Pollen Allergen Studied by NMR and cpH-aMDFlorian Hofer, Valentin Dietrich, Anna S Kamenik, et al.Journal of Chemical Theory and Computation|September 3, 2019
Surface Shear Viscosity and Interleaflet Friction from Nonequilibrium Simulations of Lipid BilayersAndrew Zgorski, Richard W Pastor, Edward LymanJournal of Chemical Theory and Computation|September 3, 2019
Insights into Membrane Protein-Lipid Interactions from Free Energy CalculationsRobin A Corey, Owen N Vickery, Mark S P Sansom, et al.Journal of Chemical Theory and Computation|August 23, 2019
Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating DipolesTommaso Giovannini, Laura Grazioli, Matteo Ambrosetti, et al.Journal of Chemical Theory and Computation|August 23, 2019
QresFEP: An Automated Protocol for Free Energy Calculations of Protein Mutations in QWillem Jespers, Geir V Isaksen, Tor A H Andberg, et al.Journal of Chemical Theory and Computation|August 24, 2019
Applicability of Tail Corrections in the Molecular Simulations of Porous MaterialsKevin Maik Jablonka, Daniele Ongari, Berend SmitJournal of Chemical Theory and Computation|August 9, 2019
Accurate Magnetic Couplings in Chromium-Based Molecular Rings from Broken-Symmetry Calculations within Density Functional TheoryShira Weissman, Michał Antkowiak, Bartosz Brzostowski, et al.Pageof 1,126