CHBC Faculty Publications

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Author: Zheng, Dong

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TitlePublication NamePub. TypeYear
Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force MatchingJournal of Physical Chemistry AJournal Article2022
Computing ensemble properties for small solute molecules and poly-peptides with MP2, LMP2, and density functional theory.Abstracts of Papers of the American Chemical SocietyAbstract2021
Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One AmineACS Physical Chemistry AuJournal Article2021
Determining the hydration free energies of selected small molecules with MP2 and local MP2 through adaptive force matchingJournal of Chemical PhysicsJournal Article2021