Double proton transfer in hydrated formic acid dimer: Interplay of spatial symmetry and solvent-generated force on reactivity

The double proton transfer (DPT) reaction in the hydrated formic acid dimer (FAD) is investigated at molecular-level detail. For this, a global and reactive machine learned (ML) potential energy surface (PES) is developed to run extensive (more than 100 ns) mixed ML/MM molecular dynamics (MD) simula...

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Detalles Bibliográficos
Autores principales: Töpfer, Kai, Käser, Silvan, Meuwly, Markus
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9176184/
https://www.ncbi.nlm.nih.gov/pubmed/35620978
http://dx.doi.org/10.1039/d2cp01583h

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9176184/
https://www.ncbi.nlm.nih.gov/pubmed/35620978
http://dx.doi.org/10.1039/d2cp01583h

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