Probing the self-ionization of liquid water with ab initio deep potential molecular dynamics

por Calegari Andrade, Marcos, Car, Roberto, Selloni, Annabella
Publicado 2023

Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics

por Goldsmith, Zachary K., Calegari Andrade, Marcos F., Selloni, Annabella
Publicado 2021

Water dissociation at the water–rutile TiO(2)(110) interface from ab initio-based deep neural network simulations

por Wen, Bo, Calegari Andrade, Marcos F., Liu, Li-Min, Selloni, Annabella
Publicado 2023

Free energy of proton transfer at the water–TiO(2) interface from ab initio deep potential molecular dynamics

por Calegari Andrade, Marcos F., Ko, Hsin-Yu, Zhang, Linfeng, Car, Roberto, Selloni, Annabella
Publicado 2020