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physics.chem-ph2024
Machine learning surrogate models for particle insertions and element substitutions
Ryosuke Jinnouchi
Two machine learning-aided thermodynamic integration schemes to compute the chemical potentials of atoms and molecules have been developed and compared. One is the particle inserti…
physics.chem-ph2024
Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations
Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse
Constructing a self-consistent first-principles framework that accurately predicts the properties of electron transfer reactions through finite-temperature molecular dynamics simul…