3 papers
physics.chem-ph2026
Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory
Mouyi Weng, Nicéphore Bonnet, Oliviero Andreussi +1
Simulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a…
cond-mat.mtrl-sci2025
Machine Learning the Energetics of Electrified Solid/Liquid Interfaces
Nicolas Bergmann, Nicéphore Bonnet, Nicola Marzari +2
We present a response-augmented machine learning (ML) approach to the energetics of electrified metal surfaces. We leverage local descriptors to learn the work function as the firs…
cond-mat.soft2024
Ion Sieving in Two-Dimensional Membranes from First Principles
Nicéphore Bonnet, Nicola Marzari
A first-principles approach for calculating ion separation in solution through two-dimensional (2D) membranes is proposed and applied. Ionic energy profiles across the membrane are…