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Journal of Chemical Theory and Computation|August 23, 2021
Reinforcement Learning Configuration InteractionJoshua J Goings, Hang Hu, Chao Yang, et al.Journal of Chemical Theory and Computation|August 25, 2021
Visualization of the Interfacial Electrostatic Complementarity: A Method for Analysis of Protein-Protein Interaction Based on Ab Initio Quantum Chemical CalculationsHiroki Ozono, Takeshi IshikawaJournal of Chemical Theory and Computation|August 12, 2021
Perturbation of ACE2 Structural Ensembles by SARS-CoV-2 Spike Protein BindingArzu Uyar, Alex DicksonJournal of Chemical Theory and Computation|August 12, 2021
Unified Framework for Photophysical Rate Calculations in TADF MoleculesLeonardo Evaristo de Sousa, Piotr de SilvaJournal of Chemical Theory and Computation|May 11, 2021
Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air-Water InterfaceAna Borrego-Sánchez, Madjid Zemmouche, Javier Carmona-García, et al.Journal of Chemical Theory and Computation|May 13, 2021
Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem ApproachJoonho Lee, Fionn D Malone, Miguel A Morales, et al.Journal of Chemical Theory and Computation|May 21, 2021
Water-Mediated Oxidation of Guanine by a Repair Enzyme: Simulation Using the ABEEM Polarizable Force FieldCui Liu, Change Lv, Yu-Ying Yao, et al.Journal of Chemical Theory and Computation|April 29, 2021
Blind Analysis of Molecular DynamicsSergei V KrivovJournal of Chemical Theory and Computation|June 6, 2020
A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type MethodsBalázs Kozma, Attila Tajti, Baptiste Demoulin, et al.Journal of Chemical Theory and Computation|May 24, 2021
Efficient Four-Component Dirac-Coulomb-Gaunt Hartree-Fock in the Pauli Spinor RepresentationShichao Sun, Torin F Stetina, Tianyuan Zhang, et al.Pageof 1,140