Speaker: Dr. Anne Milet, Université Grenoble Alpes

Title: From Theoretical Mechanistic Insights into CO2 Reduction by NiFe Complexes to AI-Assisted Entropy Tracing along Reaction Pathways

Abstract: The interplay between theoretical and experimental chemistry is a key driver of discovery in modern molecular science. In this seminar, I will illustrate how computational methods provide mechanistic insights into complex chemical systems across different scales.

First, I will present a case study on the reactivity of bio-inspired NiFe complexes, where Density Functional Theory (DFT) calculations were used to elucidate electronic structure, spin states, and reaction mechanisms. Comparison between computed energetics and experimental trends identifies key intermediates and rate-determining steps, highlighting how these systems can be used for CO₂ reduction and enhanced H₂ production.

Second, I will show how molecular dynamics simulations complement experimental studies of membrane permeability. Using cyclopeptides as model systems, we will discuss how conformational flexibility and interactions with water govern membrane crossing, and how enhanced sampling techniques provide atomistic insight that explains and rationalizes experimental observations.

Finally, I will illustrate the use of artificial intelligence in mechanistic study and how it can be combined with statistical thermodynamics to analyze entropy variations along reactive pathways.