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Journal of Chemical Theory and Computation|December 27, 2023
Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density FunctionalsSaswata Dasgupta, Etienne Palos, Yuanhui Pan, et al.Journal of Chemical Theory and Computation|June 10, 2025
Toward Chemical Accuracy in Biomolecular Simulations through Data-Driven Many-Body Potentials: I. Polyalanine in the Gas PhaseRuihan Zhou, Ethan F Bull-Vulpe, Yuanhui Pan, et al.Chemistry of Materials : a Publication of the American Chemical Society|September 30, 2024
Concentration-Dependent Layer-Stacking and the Influence on Phase-Conversion in Colloidally Synthesized WSe<sub>2</sub> NanocrystalsJessica Q Geisenhoff, Yuanhui Pan, Hang Yin, et al.Chemical Science|June 9, 2025
Thermodynamics of alkali metal ion uptake from aqueous solution in MOF-808Yuanhui Pan, Suman Saha, Matthew Burigana, et al.Inorganic Chemistry|January 17, 2025
Electroreduction-Driven Formation and Connectivity of Polyoxometalate Coordination NetworksHaeun Chang, Linfeng Chen, Erika Samolova, et al.Pageof 1