Double Proton Transfer in Hydrated Formic Acid Dimer: Interplay of Spatial Symmetry and Solvent-Generated Force on Reactivity

Kai Töpfer, Silvan Käser, Markus Meuwly
2022 Physical Chemistry, Chemical Physics - PCCP  
The double proton transfer (DPT) reaction in hydrated formic acid dimer (FAD) is investigated at molecular-level detail. For this, a global and reactive machine learned (ML) potential energy surface (PES)...
doi:10.1039/d2cp01583h pmid:35620978 pmcid:PMC9176184 fatcat:mezm545wdnfn5fgvkwjpptxeu4