Research
Presentation
The Physical Chemistry Modeling Team (PCMT) specialises in the development and applications of advanced methods in molecular modelling. Functioning within a dynamic and interdisciplinary environment, our team seamlessly integrates elements of theoretical chemistry, molecular physics, and numerical analysis/scientific computing. Our research is dedicated to unravelling the complexities of physical and chemical processes, demanding a meticulous approach across various energy and time scales.
Our investigations address systems ranging from atoms and molecules—where quantum chemical methods shed light on bonding, electronic states, and potential energy surfaces—to the nanoscale, where molecular dynamics operates on the border of quantum and classical mechanics.
Our overarching goal is to spearhead the development and implementation of novel methodologies, such as highly accurate relativistic correlated quantum chemical methods, or polarizable force-fields for charged species. The utilisation of neural networks for the development of classical interaction potentials is currently emerging as an additional promising route to bridge classical and quantum descriptions of physical and chemical processes.
The molecular systems under scrutiny exhibit a diverse spectrum of complexity, ranging from small molecules in the gas phase to solvated species and species interacting with nanoscale particles such as aerosols and interstellar dust grains. This comprehensive approach positions our team at the forefront of advancements in physical chemistry, contributing to the understanding and manipulation of molecular systems across a wide range of applications. Beside atmospheric, and astrophysical issues, applications on heavy elements are relevant to the nuclear fuel cycle, namely for the separation/recycling and storage of spent fuel.
Programs
At the University of Lille, the PCMT (Physical Chemistry Modeling Team) team plays a key role in Hub 2, "Science for a Changing Planet," under the I-SITE ULNE initiative. The team has a member in the Scientific Advisory Committee and contributes to two Cross Disciplinary Projects (CDP) for 2025-2029: CDP AREA (Aerosol at the heaRt of the Earth/Atmosphere system) and CDP C2EMPI (Complexity in the physical world and Emergent Mathematical tools, for Progress and Innovation), both funded by the University of Lille.
Additionally, the PCMT team is a major contributor to two CPER (Contrat Plan Etat Région) projects: CPER ECRIN (Environnement Climat – Recherche et Innovation) and CPER WaveTech (Ondes et Matières pour le « Deep Tech »), and is actively involved in the LabEx CaPPA (Laboratoire d'Excellence en Chimie et Physique de l'Atmosphère).
The team's activities are connected to CNRS Physique and are aligned with the research portfolio of the CNRS Terre & Univers, specifically within the Ocean et Atmosphere division through LabEx CaPPA and the Astronomie et Astrophysique division via the National Program Physico-Chimie du Milieu Interstellaire.
Current Research topics
I. Methodologies to model gas/particle interface reactions and bulk properties
II. Unraveling Molecular Processes in the Interstellar Medium