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Quantum Free Energy Profiles for Molecular Proton Transfers

[Image: see text] 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 pr...

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Detalles Bibliográficos
Autores principales:	Lamaire, Aran, Cools-Ceuppens, Maarten, Bocus, Massimo, Verstraelen, Toon, Van Speybroeck, Veronique
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9835831/ https://www.ncbi.nlm.nih.gov/pubmed/36563337 http://dx.doi.org/10.1021/acs.jctc.2c00874

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