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Computational Chemist

PhotoCNRS Researcher

Laboratoire de Chimie

ENS de Lyon, France

 

Main interests:

Modelling Solid/Liquid Interfaces

Developping Tools for Cluster Expansions

Improving the Description of Charged Surfaces

Parameter-Free Coordination Numbers

After a lot of hard work, the second article of Ruben has been published in the Journal of Chemical Physics. The scheme, called ASANN, provides robust coordination numbers for solid-liquid interfaces and metal (alloy) nano-particles and surfaces.

The picture below reports the cation distribution and coordination at a graphite electrode of about -2.5 V vs. SHE. ASANN resolves that Cs+ is partially desolvated at the interface, while Na+ is not.

Download the ASANN Python package