Theoretical chemistry

Contribution of machine learning to the oxidation stability of hydrocarbons

Kim LARMIER

Research Engineer in Molecular Catalysis

Advanced reaction rate constant calculation methodologies for innovative catalyst models

Machine learning accelerates access to high-precision data for chemistry via ab initio molecular dynamics

How pH influences ion transport dynamics in porous media

Ana Teresa FIALHO BATISTA

Research Engineer in heterogeneous catalysis | PhD in Chemistry

SC2 - Quantum calculation reveals key mechanisms for bio-based chemistry

New acid zeolites obtained from silicogermanates

Molecular modelling: a key tool for current and future heterogeneous catalysis

Pascal RAYBAUD

Researcher in Catalysis

Céline CHIZALLET

Project Leader, ab initio calculations for Catalysis

Charles-Philippe LIENEMANN

Charles-Philippe Lienemann - Scientific Advisor at the Physics and Analysis Division