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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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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 |