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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…
physics.chem-ph2023
Machine Learning-Aided First-Principles Calculations of Redox Potentials
Ryosuke Jinnouchi, Ferenc Karsai, Georg Kresse
Redox potentials of electron transfer reactions are of fundamental importance for the performance and description of electrochemical devices. Despite decades of research, accurate…