Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations
J Chem Theory Comput
Alekos Segalina 1, Sébastien Lebègue 1, Dario Rocca 1, Simone Piccinin 2, Mariachiara Pastore 1
DOI: 10.1021/acs.jctc.1c00354
