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Journal of Chemical Theory and Computation|January 4, 2020
Development of the FMO/RI-MP2 Fully Analytic Gradient Using a Hybrid-Distributed/Shared Memory Programming ModelBuu Q Pham, Mark S GordonJournal of Chemical Theory and Computation|January 4, 2020
Self-Consistent Implementation of Hybrid Functionals with Local Range SeparationSascha Klawohn, Hilke BahmannJournal of Chemical Theory and Computation|January 7, 2020
Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous SolutionSuraj Kannath, Paweł Adamczyk, David Ferro-Costas, et al.Journal of Chemical Theory and Computation|April 4, 2020
Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA MethyltransferaseRimsha Mehmood, Heather J KulikJournal of Chemical Theory and Computation|April 4, 2020
Exploiting a Mechanical Perturbation of a Titin Domain to Identify How Force Field Parameterization Affects Protein Refolding PathwaysDavid Wang, Piotr E MarszalekJournal of Chemical Theory and Computation|September 23, 2020
Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2Anneke Dittmer, Georgi L Stoychev, Dimitrios Maganas, et al.Journal of Chemical Theory and Computation|September 17, 2020
Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical SpaceJan ŘezáčJournal of Chemical Theory and Computation|September 1, 2020
Reduced Density Matrix Cumulants: The Combinatorics of Size-Consistency and Generalized Normal OrderingJonathon P Misiewicz, Justin M Turney, Henry F SchaeferJournal of Chemical Theory and Computation|September 28, 2020
On the Correlation Potential in Frozen-Density Embedding TheoryTomasz A WesolowskiJournal of Chemical Theory and Computation|December 17, 2020
Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level StatesNicholas P Bauman, Hongbin Liu, Eric J Bylaska, et al.Pageof 1,140