Practical Applications of Grand-canonical Electronic Structure Calculations in Electrochemical Simulation
G Xu, T Wang - The Journal of Physical Chemistry Letters, 2025 - ACS Publications
Modeling electrified interfaces has long been a great challenge in electrochemistry. In recent
years, the grand-canonical treatment for electrons has gradually been developed, and its …
years, the grand-canonical treatment for electrons has gradually been developed, and its …
Machine Learning Potentials for Heterogeneous Catalysis
The production of many bulk chemicals relies on heterogeneous catalysis. The rational
design or improvement of the required catalysts critically depends on insights into the …
design or improvement of the required catalysts critically depends on insights into the …
Towards Quantitative Interpretation of 3D Atomic Force Microscopy at Solid-Liquid Interfaces
Three-dimensional atomic force microscopy (3D-AFM) has been a powerful tool to probe the
atomic-scale structure of solid-liquid interfaces. As a nanoprobe moves along the 3D volume …
atomic-scale structure of solid-liquid interfaces. As a nanoprobe moves along the 3D volume …
On the Origin of Amphiphilic Interfaces
MB Jassar, S Pezzotti - 2025 - chemrxiv.org
Solid/water interfaces are classified based on macroscopic textbook definitions of
hydrophobicity and hydrophilicity. However, at the molecular level, increasing evidence …
hydrophobicity and hydrophilicity. However, at the molecular level, increasing evidence …