Sanghyun J. Park

Ab Initio Modeling of Aqueous Methanol Mixtures at DFT-SCAN Level Using Machine Learning Interatomic Potentials.

Training a machine learning interatomic potential capable of probing the properties of aqueous methanol mixtures at the DFT level using the SCAN functional indicates that SCAN provides an accurate description of methanol–water mixtures, making it a reliable choice for investigating the reactive dynamics in such systems...