Projects per year
Personal profile
Research interests
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.
Keywords
- Computational and Theoretical Chemistry
- Photochemistry
- Quantum dynamics
- Nonadiabatic Dynamics
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Collaborations and top research areas from the last five years
Projects
- 1 Active
Research output
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Atmospheric oxidation of new “green” solvents – Part 2: methyl pivalate and pinacolone
Mapelli, C., Donnelly, J. K., Hogan, Ú. E., Rickard, A. R., Robinson, A. T., Byrne, F., Mcelroy, C. R., Curchod, B. F. E., Hollas, D. & Dillon, T. J., 14 Jul 2023, In: Atmospheric Chemistry and Physics. 23, 13, p. 7767-7779 13 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open Access -
A Photochemical Reaction in Different Theoretical Representations
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-review
Open AccessFile5 Citations (Scopus)55 Downloads (Pure) -
A Theoretical Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal
Marsili, E., Prlj, A. & Curchod, B. F. E., 28 Jul 2022, (E-pub ahead of print) In: The journal of physical chemistry. A. 126, 32, p. 5420-5433 14 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile2 Citations (Scopus)21 Downloads (Pure)
Datasets
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Monitoring the evolution of relative product populations at early times during a photochemical reaction
Figueira Nunes, J. P. (Creator), Hoffmann, M. (Creator), Attar, A. (Creator), Shen, X. (Creator), Luo, D. (Creator), Muvva, S. B. (Creator), Rudenko, A. (Creator), Venkatachalam, A. (Creator), Boll, R. (Creator), Wang, X. (Creator), Xiong, Y. (Creator), Saha, S. K. (Creator), Borne, K. (Creator), Bhattacharyya, S. (Creator), Wilkin, K. (Creator), Hansen, C. (Creator), Yang, J. (Creator), Forbes, R. (Creator), Ibele, L. M. (Creator), Rouzee, A. (Creator), Centurion, M. (Creator), Lin, M. (Creator), Goff, N. (Creator), Weathersby, S. (Creator), Erk, B. (Creator), Wolf, T. (Creator), Pathak, S. (Creator), Ware, M. (Creator), Reid, A. (Creator), Ingle, R. (Creator), Ashfold, M. N. R. (Creator), Holland, D. M. (Creator), Rolles, D. (Creator) & Curchod, B. F. E. (Creator), Dryad, 3 May 2023
DOI: 10.5061/dryad.nzs7h44wm, http://datadryad.org/stash/dataset/doi:10.5061/dryad.nzs7h44wm and one more link, https://zenodo.org/record/7896302 (show fewer)
Dataset
Prizes
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2022 PCCP Emerging Investigator Lectureship
Curchod, Basile F E (Recipient), 19 Jul 2022
Prize: Prizes, Medals, Awards and Grants
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2023 Journal of Physical Chemistry A and PHYS Division Lectureship Award
Curchod, Basile F E (Recipient), 2023
Prize: Prizes, Medals, Awards and Grants
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