Intramolecular proton transfer reaction dynamics using machine-learned ab initio potential energy surfaces
Shampa Raghunathan,
Sai Ajay Kashyap Nakirikanti
Abstract:Hydrogen bonding interactions central to various physicochemical processes are investigated in the present study using ab initio-based machine learning potential energy surfaces. Abnormally strong intramolecular O-H...O hydrogen bonds occurring in beta-diketone enols of malonaldehyde, and its derivatives with substituents ranging from various electron-withdrawing to electron-donating functional groups are studied. Machine learning force fields were constructed by using a kernel-based force learning model emplo… Show more
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