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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

Mind the gap!

Our collaborative work on the pressure gap of methane thiol adsorption on Au(111) is online. The high-pressure (1 bar), high temperature (~400 K) STM work and its simulations have been a real challenge, but the joint interpretations have allowed to identify a phase transition upon increasing the pressure compared to the commonly observed low pressure structures.

Graph_Abstr9.pdf

 

Welcome to Nawres

Nawres Abidi just started her five months internship with me. She will work on the hydrogen evolution reaction over MoS2 catalysts in the context of the MoSHy project.

Welcome to Mohamed

Mohamed Elsheref just started his M2 internship on modelling Lignin oxidation. It is his first experience in computational chemistry!