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Journal of Chemical Theory and Computation|March 14, 2023
Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for SolidsJacques K Desmarais, Alberto Boccuni, Jean-Pierre Flament, et al.Journal of Chemical Theory and Computation|November 17, 2022
Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR DataGuowei Qi, Michail D Vrettas, Carmen Biancaniello, et al.Journal of Chemical Theory and Computation|November 14, 2022
New Local Explorations of the Unitary Coupled Cluster Energy LandscapeHarper R Grimsley, Nicholas J MayhallJournal of Chemical Theory and Computation|February 15, 2023
Orthogonally Constrained Orbital Optimization: Assessing Changes of Optimal Orbitals for Orthogonal Multireference StatesSaad Yalouz, Vincent RobertJournal of Chemical Theory and Computation|February 16, 2023
Toward Force Fields with Improved Base Stacking DescriptionsKorbinian Liebl, Martin ZachariasJournal of Chemical Theory and Computation|November 14, 2025
Benchmarking the GW Approximation against Coupled-Cluster Theory for 3d Transition MetalsLaura Galleni, Stef Eversdijk, Daniel Escudero, et al.Journal of Chemical Theory and Computation|November 18, 2025
Prediction of the Aqueous Redox Properties of Functionalized Quinones Using a New QM/MM Variational FormulationMaxime Labat, Guillaume Jeanmairet, Emmanuel GinerJournal of Chemical Theory and Computation|November 17, 2025
Nonadiabatic Force Matching for Alchemical Free-Energy EstimationJorge L Rosa-Raíces, David T LimmerJournal of Chemical Theory and Computation|January 13, 2026
Ab Initio Methodology To Describe the Static Mechanism of Electrodipolar Luminescence in LanthanidesVsevolod D Dergachev, Liviu F Chibotaru, Sergey A VarganovJournal of Chemical Theory and Computation|January 22, 2026
WaveMixings.jl: A Julia Package for Computing Time-Resolved Nonlinear Electronic Spectra from on-the-Fly Quasi-Classical TrajectoriesLuis Vasquez, Maxim F Gelin, Sebastian Pios, et al.Pageof 1,140