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Toward Chemical Accuracy in Biomolecular Simulations through Data-Driven Many-Body Potentials: I. Polyalanine in the Gas Phase

https://doi.org/10.1021/acs.jctc.5c00474

Zhou, Ruihan; Bull-Vulpe, Ethan F; Pan, Yuanhui; Paesani, Francesco (June 2025, Journal of Chemical Theory and Computation)

Free, publicly-accessible full text available June 24, 2026
Electroreduction-Driven Formation and Connectivity of Polyoxometalate Coordination Networks

https://doi.org/10.1021/acs.inorgchem.4c04891

Chang, Haeun; Chen, Linfeng; Samolova, Erika; Pan, Yuanhui; Acosta, Kody_A; Lemmon, Carl_E; Gembicky, Milan; Paesani, Francesco; Schimpf, Alina_M (January 2025, Inorganic Chemistry)
Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density Functionals

https://doi.org/10.1021/acs.jctc.3c00903

Dasgupta, Saswata; Palos, Etienne; Pan, Yuanhui; Paesani, Francesco (January 2024, Journal of Chemical Theory and Computation)

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Concentration-Dependent Layer-Stacking and the Influence on Phase-Conversion in Colloidally Synthesized WSe ₂ Nanocrystals

https://doi.org/10.1021/acs.chemmater.4c01602

Geisenhoff, Jessica_Q; Pan, Yuanhui; Yin, Hang; Paesani, Francesco; Schimpf, Alina_M (September 2024, Chemistry of Materials)

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