1 citations · 1 across the 1 of their papers we have counts for
4 papers
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…
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…
Lithium Intercalation in the Anisotropic van der Waals Magnetic Semiconductor CrSBr
Kseniia Mosina, Aljoscha Söll, Jiri Sturala +9
Alkali metal intercalation is an important strategy for doping van der Waals materials. Lithium, in particular, was shown to achieve exceptional charge carrier densities, reaching…
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…