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Journal of Chemical Theory and Computation|September 16, 2017
Elucidating the Interdependence of Drug Resistance from Combinations of MutationsDebra A Ragland, Troy W Whitfield, Sook-Kyung Lee, et al.Journal of Chemical Theory and Computation|September 16, 2017
All-Atom Simulations Reveal Protein Charge Decoration in the Folded and Unfolded Ensemble Is Key in Thermophilic AdaptationLucas Sawle, Jonathan Huihui, Kingshuk GhoshJournal of Chemical Theory and Computation|September 19, 2017
Intricacies of van der Waals Interactions in Systems with Elongated Bonds Revealed by Electron-Groups Embedding and High-Level Coupled-Cluster ApproachesEwa Pastorczak, Jun Shen, Michał Hapka, et al.Journal of Chemical Theory and Computation|September 19, 2017
Benchmark of Dynamic Electron Correlation Models for Seniority-Zero Wave Functions and Their Application to ThermochemistryKatharina Boguslawski, Paweł TecmerJournal of Chemical Theory and Computation|September 19, 2017
Combining Density Functional Theory and Green's Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid FunctionalAlexei A Kananenka, Dominika ZgidJournal of Chemical Theory and Computation|September 27, 2017
Iterative Molecular Dynamics-Rosetta Membrane Protein Structure Refinement Guided by Cryo-EM DensitiesSumudu P Leelananda, Steffen LindertJournal of Chemical Theory and Computation|September 2, 2017
Assessment of Methodology and Chemical Group Dependences in the Calculation of the pKa for Several Chemical GroupsToru Matsui, Yasuteru Shigeta, Kenji MorihashiJournal of Chemical Theory and Computation|August 2, 2017
Symmetry-Adapted Ro-vibrational Basis Functions for Variational Nuclear Motion Calculations: TROVE ApproachSergei N Yurchenko, Andrey Yachmenev, Roman I OvsyannikovJournal of Chemical Theory and Computation|July 9, 2016
Efficient Computation of the Hartree-Fock Exchange in Real-Space with Projection OperatorsNicholas M Boffi, Manish Jain, Amir NatanJournal of Chemical Theory and Computation|July 9, 2016
Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine StructuresFranco Egidi, Joshua J Goings, Michael J Frisch, et al.Pageof 1,126