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Journal of Chemical Theory and Computation|January 12, 2026
Solvent Effects on Nonadiabatic Coupling: Interfacing Time-Dependent Density Functional Theory with the Effective Fragment Potential MethodF Zahariev, M S GordonJournal of Chemical Theory and Computation|January 13, 2026
A Reusable Library for Second-Order Orbital Optimization Using the Trust Region MethodJonas Greiner, Ida-Marie Høyvik, Susi Lehtola, et al.Journal of Chemical Theory and Computation|January 12, 2026
Multiscale Modeling of Solid Electrolyte Interphase Formation on Oxygen-Functionalized Graphite Anodes for Lithium-Ion BatteriesWeiyi Cheng, Qiu Lv, Haojiang Yao, et al.Journal of Chemical Theory and Computation|December 27, 2025
Constraint Decoupled Latent Diffusion for Protein BackmappingXu Han, Yuancheng Sun, Kai Chen, et al.Journal of Chemical Theory and Computation|January 23, 2026
Combining Coarse-Grained Reactive Molecular Dynamics with an Enhanced-Sampling Method for MFI Zeolite CrystallizationDa Zheng, Junfeng Wang, Hongqiang Cui, et al.Journal of Chemical Theory and Computation|January 15, 2026
Unified Theory of Equilibrium Thermodynamics and Ion Association in Aqueous and Nonaqueous Electrolytes with Explicit Hard-Core SizeSahin BuyukdagliJournal of Chemical Theory and Computation|January 14, 2026
Performance of Different Spin-Orbit Operators for the Splitting of 4f-Multiplets in Trivalent LanthanidesJun-Bo Lu, Jun LiJournal of Chemical Theory and Computation|January 21, 2026
MolCluster: An Unsupervised Framework for Multiscale Molecular Representations with Physically Consistent Resolution ControlZhixuan Zhong, Linbo Ma, Jian JiangJournal of Chemical Theory and Computation|January 14, 2026
Effective Core Potentials for Calculations of Continuum Spectra of Molecules Using the Molecular R-Matrix MethodZdeněk Mašín, Jakub Benda, Martin Crhán, et al.Journal of Chemical Theory and Computation|January 8, 2026
Semiempirical Quantum Chemistry in the Age of ab initio Data and Differentiable Programming: I. Differentiable Molecular Orbital TheoryMartin Stöhr, Todd J MartínezPageof 1,140