Basile Curchod - Photochemistry from a theoretical and computational perspective

Abstract What happens to a molecule once it has absorbed UV or visible light? How does the molecule release or convert the extra energy it just received? Answering these questions clearly goes beyond a pure theoretical curiosity, as photochemical and photophysical processes are central to numerous domains like energy conversion and storage, radiation damages in DNA, or atmospheric chemistry. A plethora of theoretical tools have been developed over the past decades to address these questions by simulating the excited-state dynamics of molecules. These methods are often tested and theoretically validated on reduced-dimensionality models or rather simple molecules. In this talk, I will show a series of examples where studying the photophysics and photochemistry of real-life molecules helped spotlight the limitations of current theoretical methodologies and stimulate the development of new strategies for excited-state dynamics. In particular, I will focus on the sunlight-induced reactivity of volatile organic compounds in the troposphere, as well as athermal ground-state processes following passage through a conical intersection. References [1]J. Figueira Nunes, L. Ibele, S. Pathak, A. Attar, S. Bhattacharyya, R. Boll, K. Borne, M. Centurion, B. Erk, M. Lin, R. Forbes, N. Goff, C. Hansen, M. Hoffmann, D. Holland, R. Ingle, D. Luo, S. Muvva, A. Reid, A. Rouzée, A. Rudenko, S. Saha, X. Shen, A. Venkatachalam, X. Wang, M. Ware, S. Weathersby, K. Wilkin, T. Wolf, Y. Xiong, J. Yang, M. Ashfold, D. Rolles, B. Curchod, J. Am. Chem. Soc., 146, 4134-4143 (2024) [2]S. Pathak, L. Ibele, R. Boll, C. Callegari, A. Demidovich, B. Erk, R. Feifel, R. Forbes, M. Di Fraia, L. Giannessi, C. Hansen, D. Holland, R. Ingle, R. Mason, O. Plekan, K. Prince, A. Rouzée, R. Squibb, J. Tross, M. Ashfold, B. Curchod, D. Rolles, Nat. Chem., 12, 795-800 (2020) [3]A. Prlj, D. Hollas, B. Curchod, J. Phys. Chem. A, 127, 7400-7409 (2023)