Chemical Theory and Modelling Group
ChimieParisTech - PSL University

Abir KEBABSA has joined the CTM group as a postdoctoral researcher under the supervision of Ilaria Ciofini. Her research focuses on the modelling of Hexafluoroisopropanol (HFIP) and its effects on molecular properties and reactivity, using a combined Molecular Dynamics/DFT approach.

Jeremiah is a PhD student at Chimie ParisTech in co-tutele with the University of Nairobi, working on the computational and spectroscopic analysis of pesticide molecules. His research focuses on the integration of Raman and near-infrared spectroscopy with quantum chemical calculations to study molecular vibrational properties. The project involves DFT simulations of vibrational spectra, modelling of degradation pathways, and the application of machine learning methods for spectral analysis and classification.

Jie Sun has joined the CTM group as a postdoctoral researcher. Under the joint supervision of Prof. Frédéric Labat and Prof. Ilaria Ciofini, his research focuses on the modelling of 2D heterojunctions and the investigation of their optoelectronic properties through first-principles calculations.