PiNN: Equivariant Neural Network Suite for Modeling Electrochemical Systems
Electrochemical energy storage and conversion play increasingly important roles in
electrification and sustainable development across the globe. A key challenge therein is to …
electrification and sustainable development across the globe. A key challenge therein is to …
Grand-Canonical First Principles-Based Calculations of Electrochemical Reactions
R **nouchi - Journal of The Electrochemical Society, 2024 - iopscience.iop.org
This article introduces the first principles-based grand-canonical formalisms of several
representative electronic structure calculation methods in electrochemistry, which are …
representative electronic structure calculation methods in electrochemistry, which are …
Theory of electrotuneable mechanical force of solid–liquid interfaces: A self-consistent treatment of short-range van der Waals forces and long-range electrostatic …
HN Chen, L Yang, J Huang, WL Song… - The Journal of Chemical …, 2024 - pubs.aip.org
Elucidating the mechanical forces between two solid surfaces immersed in a communal
liquid environment is crucial for understanding and controlling adhesion, friction, and …
liquid environment is crucial for understanding and controlling adhesion, friction, and …
Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model
A current challenge in atomistic machine learning is that of efficiently predicting the
response of the electron density under electric fields. We address this challenge with …
response of the electron density under electric fields. We address this challenge with …
[CITATION][C] New techniques to simulate electrified solid-liquid interfaces better and faster
P Febrer Calabozo - Universitat Autònoma de Barcelona