Dynamic Simulations: Structure and Reactivity

Team Leader: Riccardo Spezia

Members: Hilaire Chevreau, Christine Dezarnaud-Dandine, Nohad Gresh, Pierre Monmarché, Jean-Philip Piquemal, Johannes Richardi.

We work on methods for molecular dynamics simulations with a particular focus on code developing. The principal aim of our simulations is to understand structure and reactivity of complex molecular systems with a particular focus on electronic, spectroscopic, kinetic and thermodynamics properties. An important aspect is the connection between theoretical chemistry and statistical physics.

Our main research projects focus on: Born-Oppenheimer dynamics, QM/MM simulations with polarizable force fields, properties of nanoparticles, theoretical mass spectrometry, theoretical spectroscopy, quantum nuclear effects, reaction dynamics, reactive force fields, ion-molecule reactions.

The team is organized around three main research topics:

1. QM/MM simulations. Responsible: J.-P. Piquemal

2. Multi-scale simulations of nanoparticles. Responsible: J. Richardi

3. Reaction Dynamics and Spectroscopies. Responsible: R. Spezia