1 citations · 1 across the 3 of their papers we have counts for
3 papers
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…
Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
Salvatore Romano, Pablo Montero de Hijes, Matthias Meier +3
The magnetite/water interface is commonly found in nature and plays a crucial role in various technological applications. However, our understanding of its structural and dynamical…
Derivative learning of tensorial quantities -- Predicting finite temperature infrared spectra from first principles
Bernhard Schmiedmayer, Georg Kresse
We develop a strategy that integrates machine learning and first-principles calculations to achieve technical accurate predictions of infrared spectra. Specifically, the methodolog…