ArticleJournal of chemical theory and computation2023
Quantum Free Energy Profiles for Molecular Proton Transfers.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed, 12 citations in OpenAlex.
- Computational Modeling of Reticular Materials: The Past, the Present, and the Future.Advanced materials (Deerfield Beach, Fla.) · 2025Review
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5 authors at 1 institution in 1 country.
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Abstract
Although many molecular dynamics simulations treat the atomic nuclei as classical particles, an adequate description of nuclear quantum effects (NQEs) is indispensable when studying proton transfer reactions. Herein, quantum free energy profiles are constructed for three typical proton transfers, which properly take NQEs into account using the path integral formalism. The computational cost of the simulations is kept tractable by deriving machine learning potentials. It is shown that the classical and quasi-classical centroid free energy profiles of the proton transfers deviate substantially from the exact quantum free energy profile.
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