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The main pillars of our scientific research are the development and the application of theoretical methods for studying the dynamics of molecules in their electronically excited states.
Our research focuses on the development and the applications of theoretical methods for simulating the dynamics of molecules beyond the Born-Oppenheimer approximation, i.e., when the coupling between electronic and nuclear motion cannot be neglected and leads to the appearance of the so-called nonadiabatic effects. The breakdown of the Born-Oppenheimer approximation is common for photoinduced and electron-transfer processes, e.g. photochemical reactions, photosynthesis, solar cells, retinal isomerization in the primary step of vision, chemiluminescence, or in atmospheric chemistry, and leads to fascinating phenomena. In fact, nonadiabatic effects are ubiquitous as soon as a given chemical process requires more than one electronic state for its description, but their theoretical description remains an important and arduous challenge due to the necessity of revisiting several critical approximations commonly employed in theoretical chemistry.
- Computational and Theoretical Chemistry
- Quantum dynamics
- Nonadiabatic Dynamics
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Ibele, L. M., Curchod, B. F. E. & Agostini, F., 24 Feb 2022, In: Journal of Physical Chemistry A. 126, 7, p. 1263–1281 19 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-reviewOpen AccessFile5 Downloads (Pure)
Prlj, A., Marsili, E., Hutton, L., Hollas, D., Shchepanovska, D., Glowacki, D. R., Slavíček, P. & Curchod, B. F. E., 20 Jan 2022, In: ACS Earth and Space Chemistry. 6, 1, p. 207-217 11 p.
Research output: Contribution to journal › Article (Academic Journal) › peer-reviewOpen AccessFile
Agostini, F. & Curchod, B. F. E., 28 Mar 2022, In: Philosophical Transactions of the Royal Society A: Physical and Engineering Sciences. 380, 2223, p. 20200375 5 p., 20200375.
Research output: Contribution to journal › Special issue (Academic Journal) › peer-reviewOpen AccessFile4 Downloads (Pure)