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