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Journal of Chemical Theory and Computation|August 20, 2025
Mixed Planewave and Localized Orbital Basis for Sparse-Stochastic Hybrid Time-Dependent Density Functional TheoryKyle Chen, Barry Y Li, Tucker Allen, et al.Journal of Chemical Theory and Computation|August 22, 2025
Computation of Franck-Condon Factors in Terms of Primitive Internal CoordinatesJia-Lin Chang, Chieh Yang, Mann-Ru Wu, et al.Journal of Chemical Theory and Computation|February 11, 2026
Multiscale Machine Learning Prediction of Infrared Spectra of Solvated MoleculesPatrizia Mazzeo, Lorenzo Cupellini, Benedetta MennucciJournal of Chemical Theory and Computation|February 12, 2026
Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic SimulationsAlexandra Stan-Bernhardt, Paolo Pellizzoni, Karsten Borgwardt, et al.Journal of Chemical Theory and Computation|February 13, 2026
Electrochemical Potential Fluctuation Matters in Rate Constant Calculations for Proton-Coupled Electron TransferMenglin Sun, Li Fu, Shenzhen XuJournal of Chemical Theory and Computation|November 3, 2025
Discovery of Stable Short-Range Order in High-Entropy Oxides Assisted with Bayesian OptimizationToshiki Ueno, Yuta TsujiJournal of Chemical Theory and Computation|November 5, 2025
Recent Improvements to the NWChem COSMO ModuleRafael de P Soares, Daniel Mejía-Rodriguez, Edoardo ApràJournal of Chemical Theory and Computation|October 29, 2025
Nonmonomer Evaporation from Molecular Clusters at Low Temperature via a Ring-Reconstruction MechanismLiling Wu, Zhenyu LiJournal of Chemical Theory and Computation|October 28, 2025
An Accurate Two-Body Interaction Model for Describing the Structure-Energy Relationship of Binary AlloysJiapeng Huang, Chao WuJournal of Chemical Theory and Computation|October 30, 2025
Grand Canonical Monte Carlo Simulations for Hydrogen Adsorption on Metal Surfaces Using Neural Network PotentialsTomoya Kanno, Tatsushi Ikeda, Akira NakayamaPageof 1,140