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The Journal of Physical Chemistry. A|June 2, 2025
Theoretical Study of 1s, 2s, and 2p Core Electron Binding Energies of Third-Period Elements Calculated by the ΔSCF Method, Koopmans' Theorem, and Slater's Transition State Theory within the Framework of Hartree-Fock and Kohn-Sham TheoryKimihiko Hirao, Dae-Hwan Ahn, Jong-Won Song, et al.The Journal of Physical Chemistry. A|May 24, 2025
Performance of Density Functional Approximations in Calculations of Electronic Two-Photon Transition Strengths of Fluorescent DyesMarta ChołujThe Journal of Physical Chemistry. A|May 21, 2025
Low-Energy Isomers of the Magic Number H+(H2O)21 ClusterT-H Choi, E V Henderson, K D JordanThe Journal of Physical Chemistry. A|May 16, 2025
TrIP2: Expanding the Transformer Interatomic Potential Demonstrates Architectural Scalability for Organic CompoundsJoshua Ebbert, Bryce Hedelius, Jyothish Joy, et al.The Journal of Physical Chemistry. A|May 14, 2025
Evans-Polanyi-like Formulations for Rapidly Predicting Key Depolymerization Barriers in Xylopyranoses: Toward the Faster Development of Kinetic Models for Hemicellulose PyrolysisLeandro Ayarde-Henríquez, Jacopo Lupi, Bernardo Ballotta, et al.The Journal of Physical Chemistry. A|May 15, 2025
Complex-Variable Equation-of-Motion Coupled-Cluster Singles and Doubles Theory with the Resolution-of-the-Identity ApproximationSimen Camps, Cansu Utku, Joel Creutzberg, et al.The Journal of Physical Chemistry. A|May 15, 2025
Astrochemical Significance of C2H7NO Isomers: A Computational Perspective on Their Stability and DetectabilityLisset Noriega, Luis Armando Gonzalez-Ortiz, Filiberto Ortíz-Chi, et al.The Journal of Physical Chemistry. A|May 13, 2025
Thermal Decomposition of Sulfur Mustard: Pyrolysis Experiments in the Presence of Radical Scavengers, Single Pulse Shock Tube Experiments, and Kinetic ModelingXuefeng Liu, Runli Gao, Lin Yang, et al.The Journal of Physical Chemistry. A|June 16, 2025
Solvent-Dependent Ultrafast Photochemical Dynamics of N-Methyl Oxindole Overcrowded Alkene Molecular MotorsConnah J Harris, Beatrice S L Collins, Andrew J Orr-EwingThe Journal of Physical Chemistry. A|June 16, 2025
Reactions of La and Ce with Propylamine: Formation and Threshold Ionization of Lanthanide Imido RadicalsSilver Nyambo, Yuchen Zhang, Dong-Sheng YangPageof 2,780