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Journal of Chemical Theory and Computation|September 25, 2025
PYSEQM 2.0: Accelerated Semiempirical Excited-State Calculations on Graphical Processing UnitsVishikh Athavale, Nikita Fedik, William Colglazier, et al.Journal of Chemical Theory and Computation|September 8, 2025
Variational Quantum Simulation of Open Quantum Dynamics via Non-Markovian Stochastic Schrödinger Equation with Complex Frequency ModesYukai Guo, Xing GaoJournal of Chemical Theory and Computation|August 15, 2025
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic ProcessesThantip Roongcharoen, Giorgio Conter, Giacomo Melani, et al.Journal of Chemical Theory and Computation|August 11, 2025
Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)Zehua Chen, Yang YangJournal of Chemical Theory and Computation|August 11, 2025
Multiscale Modeling of Mass Transport Effects on Oxygen Evolution Reaction KineticsXuewei Hao, Xinnan Mao, Lu Wang, et al.Journal of Chemical Theory and Computation|September 10, 2025
Hamiltonian Grid-Based QM/MM Method with Mean-Field Embedding for Simulating Arbitrary Slab GeometriesHiroshi Nakano, Hisao NakamuraJournal of Chemical Theory and Computation|August 16, 2025
Massively Parallel Free Energy Calculations for In Silico Affinity Maturation of Designed MiniproteinsDylan Novack, Si Zhang, Vincent A VoelzJournal of Chemical Theory and Computation|August 15, 2025
Multireference Equation-of-Motion Driven Similarity Renormalization Group: Theoretical Foundations and Applications to Ionized StatesZijun Zhao, Shuhang Li, Francesco A EvangelistaJournal of Chemical Theory and Computation|September 25, 2025
Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe-Salpeter EquationŠtěpán Marek, Jan WilhelmJournal of Chemical Theory and Computation|September 29, 2025
Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFTShaozhi Li, Jeng-Da ChaiPageof 1,140