Chemical Theory and Modelling Group
ChimieParisTech - PSL University
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Welcome
Research in our group focuses on the development and application of theoretical tools for the description of complex chemical phenomena. With electronic structure methods, we aim to aid in the design and understanding of functional molecules and materials for application in areas such as solar energy, light-emitting devices and biology. See our publication and research pages for more information.
Latest Publications
Upcoming seminars and talks
CTM Seminar
31/03/2026
Speaker: Parfaite
Place: Chimie ParisTech
Time: 12:00
News and Welcoming
Welcome to the CTM group, Jeremiah!
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.
Welcome to the CTM group, Jie!
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.
Welcome to the CTM group, Feven!
Feven Alemu Korsaye has joined the group as a postdoctoral researcher to work on the MaMa project, which aims to develop integrated computational approaches for the description and design of innovative mechanochromic materials.