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Journal of Chemical Theory and Computation|October 13, 2025
Toward a Balanced Description of Ground and Excited States with Transcorrelated F12 MethodsConner Masteran, Bimal Gaudel, Edward F ValeevJournal of Chemical Theory and Computation|October 7, 2025
GW+2SOSEX Self-Energy Made Positive SemidefiniteFabien Bruneval, Arno Förster, Yaroslav PavlyukhJournal of Chemical Theory and Computation|October 8, 2025
All-Atom Reactive Monte Carlo Molecular Dynamics for Molecular Doping in Organic SemiconductorsVishnu Raghuraman, Archana Verma, Nicholas E JacksonJournal of Chemical Theory and Computation|October 8, 2025
Nonorthogonal Configuration Interaction of Constraint-Based Orbital-Optimized Excited States: A Versatile Method for Theoretical PhotochemistryYannick Lemke, Jörg Kussmann, Christian OchsenfeldJournal of Chemical Theory and Computation|October 7, 2025
Python Library for Monte Carlo Simulations with Ab Initio and Machine-Learned Interatomic PotentialsWoodrow N Wilson, Vivek S Bharadwaj, Neeraj RaiJournal of Chemical Theory and Computation|October 3, 2025
Molecular Polariton Dynamics in Realistic CavitiesCarlos M Bustamante, Franco P Bonafé, Maxim Sukharev, et al.Journal of Chemical Theory and Computation|October 6, 2025
End-to-End Modeling of Reaction Field Energy Using Data-Driven Geometric Graph Neural NetworksYongxian Wu, Qiang Zhu, Ray LuoJournal of Chemical Theory and Computation|October 15, 2025
Similarity Constrained CC2: Toward Efficient Coupled Cluster Nonadiabatic Dynamics among Excited StatesLeo Stoll, Sara Angelico, Eirik F Kjønstad, et al.Journal of Chemical Theory and Computation|October 16, 2025
Hierarchical Equations of Motion in Matrix Product States: Formalism and Applications for Charge TransportHengrui Yang, Zirui Sheng, Liqi Zhou, et al.Journal of Chemical Theory and Computation|October 18, 2025
Machine Learning-Based Excited-State Reactive Force Field: A New Approach for Modeling the Photodissociation Dynamics of 2-FluorothiophenolXinyu Huang, Zhongjun Zhou, Huajie Song, et al.Pageof 1,140