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Journal of Chemical Theory and Computation|January 9, 2025
Accurate Enthalpies of Formation for Bioactive Compounds from High-Level Ab Initio Calculations with Detailed Conformational Treatment: A Case of CannabinoidsAndrei Kazakov, Eugene PaulechkaJournal of Chemical Theory and Computation|January 4, 2025
Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl- ChannelLinda X Phan, Aaron P Owji, Tingting Yang, et al.Journal of Chemical Theory and Computation|March 7, 2025
Protein-Peptide Docking with ESMFold Language ModelMateusz Zalewski, Björn Wallner, Sebastian KmiecikJournal of Chemical Theory and Computation|March 6, 2025
Frozen-Core Analytical Gradients within the Adiabatic Connection Random-Phase Approximation from an Extended LagrangianJefferson E Bates, Henk EshuisJournal of Chemical Theory and Computation|March 12, 2025
A Phase-Space View of Vibrational Energies without the Born-Oppenheimer FrameworkXuezhi Bian, Cameron Khan, Titouan Duston, et al.Journal of Chemical Theory and Computation|March 7, 2025
Efficient Grouped-Bath Ansatz for Spin-Flip Nonorthogonal Configuration Interaction in Transition-Metal Charge-Transfer ComplexesJiseong Park, Seunghoon LeeJournal of Chemical Theory and Computation|March 10, 2025
Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT CalculationsDavide Mitoli, Maria Petrov, Jefferson Maul, et al.Journal of Chemical Theory and Computation|January 23, 2025
Experiment-Guided Refinement of Milestoning NetworkXiaojun Ji, Hao Wang, Wenjian LiuJournal of Chemical Theory and Computation|January 21, 2025
Second-Generation Energy Decomposition Analysis of Intermolecular Interaction Energies from the Second-Order Mo̷ller-Plesset Theory: An Extensible, Orthogonal Formulation with Useful Basis Set Convergence for All TermsZhenling Wang, Kevin Ikeda, Hengyuan Shen, et al.Journal of Chemical Theory and Computation|January 21, 2025
Minimal Basis Iterative Stockholder Decomposition with Multipole ConstraintsJonas E S Mikkelsen, Frank JensenPageof 1,140