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
i-CLeHS Seminar
12/03/2026
Speaker: Yu
Place: Chimie ParisTech
Time: 13:00
News and Welcoming
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.
Welcome to the CTM group, Mary!
"I am a Master’s student in Photochemistry and Molecular Materials at the University of Bologna. My project focuses on the computational modelling of NIR-activated photocages, investigating excited-state properties and photochemical pathways using advanced quantum-chemical methods, including MRSF-TDDFT."
Welcome to the CTM group, Pietro!
Pietro Sciclone is attending his Double Degree Master between the University of Florence and Chimie ParisTech. He joined the group as an intern under the supervision of Prof. Davide Avagliano. Their project focuses on modelling proton-transfer photochemical reaction through nonadiabatic dynamics, studying the TD-DFT ability to perform such calculations.