Mohamed Elsheref just started his M2 internship on modelling Lignin oxidation. It is his first experience in computational chemistry!
Energy Decomposition Analysis and Solvation Effects in Heterogeneous Catalysis
Presented at the spring meeting of the 2019 Spring Meeting of Swiss Association of Computational Chemists (SACC)
This highlighted the work of Ruben Staub (BLW for metallic surfaces) and of Paul Clabaut (force field development for metal/water interfaces).
Tiny script to analyse the kinetic energy along an MD trajectory
The following script is part of the supporting information of a soon-to-be submitted article.
H2-Lignin project funded
Our joint theory-experimental project has been approved for funding by the Institut de chimie de Lyon.
I am looking forward to collaborate with Angel Caravaca on this project.
Microsolvation and Scaling Relations
Benjamin’s article on scaling relations for alcohol decomposition on platinum has been published.
A lot of hard work went into this neat little story that you can read in PCCP.
This paper has been included in the PCCP 2018 Hot Paper collection.
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BLW for Metallic Surfaces
Congratualations, Ruben, your article has just been published!
Read all about it in JCTC
Computational Chemist
CNRS 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