Personal Information
Name: Flavia Aleotti
email: flavia.aleotti@unibo.it
Current position
Post-Doc research fellow at the department of Industrial Chemistry "Toso Montanari" of the University of Bologna for the development of a Hamiltonian parameterization protocol for accurate quantum dynamics simulation of ultrafast non-adiabatic processes (supervisor Dott. Artur Nenov).
Education and Training
11/2018-01/2022 PhD inChemistry
Industrial Chemistry department "Toso Montanari" of the University of Bologna (supervisor Prof. Marco Garavelli) in the research field of computational photochemistry. PhD Thesis title: "Simulation of photoinduced processes in organic chromophores: mapping photochemically relevant states for accurate dynamics"
02/2018-10/2018: University of Bologna
Research fellow at the department of Industrial Chemistry "Toso Montanari" of the University of Bologna for the execution of research activities within the project entitled 'Mapping the potential energy surfaces and transition dipole moments of the azobenzene photoisomerization process for "classical" on-the-fly photoinduced molecular dynamics' (supervisor: Prof. Marco Garavelli)
17/07/2017: University of Bologna Master’s Degree in Industrial Chemistry
Degree mark: 110 with honors
Degree thesis: A2-pyridyl-2,1-borazaronaphthalene derivative as forefather of a newclass ofbidentate ligands: synthesis and application in luminescent Ir(III) complexes
Supervisor: Prof. Letizia Sambri
Co-supervisors: Elia Matteucci, Michele Mancinelli, Filippo Monti
16/07/2015: University of Bologna, Bachelor’s Degree in Chemistry and Technologies for the Environment and Materials (Curriculum: Environment, Energy and Waste management)
Degree mark: 110 with honors
Degree thesis: Performance optimization of a multicomponent Luminescent Solar Concentrator based on organic dyes
Supervisor: Prof. Fabrizio Passarini
Co-supervisors: Andrea Barbieri, Nicola Armaroli
Spoken languages
Mother tongue: Italian
English: Advanced (C1)
French: Intermediate (B2)
Publications
Segatta F., Aranda D., Aleotti F., Montorsi F., Mukamel S., Garavelli M., Santoro F., Nenov A., "Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol", Journal of Chemical Theory and Computation, 20, 307-322, 2023
Aleotti F., Petropoulos V., Van Overeem H., Pettini M., Mancinelli M., Pecorari D., Maiuri M., Medri R., Mazzanti A., Preda F., Perri A., Polli D., Conti I., Cerullo G., Garavelli M., "Engineering Azobenzene Derivatives to Control the Photoisomerization Process", The Journal of Physical Chemistry A, 49, 10435-10449, 2023
Li Manni G., Fdez. Galván I., Alavi A., Aleotti F., Aquilante F., Autschbach J., Avagliano D., Baiardi A., Bao J.J., Battaglia S. et al., "The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry", Journal of Chemical Theory and Computation, 19, 6933–6991, 2023
Segatta F., Aranda Ruiz D., Aleotti F., Yaghoubi M., Mukamel S., Garavelli M., Santoro F., Nenov N., "Nonlinear Molecular Electronic Spectroscopy via MCTDH Quantum Dynamics: From Exact to Approximate Expressions", Journal of Chemical Theory and Computation, 19(7), 2075-2091, 2023
Baschieri A., Aleotti F., Matteucci E., Sambri L., Mancinelli M., Mazzanti A., Leoni E., Armaroli N., Monti F., "A Pyridyl-1, 2-azaborine Ligand for Phosphorescent Neutral Iridium (III) Complexes", Inorganic Chemistry, 62(5), 2456-2469, 2023
Rouxel J. R., Keefer D., Aleotti F., Nenov A., Garavelli M., Mukamel S., “Coupled Electronic and Nuclear Motions during Azobenzene Photoisomerization Monitored by Ultrafast Electron Diffraction”, Journal of Chemical Theory and Computation, 18, 605-613, 2022
Keefer D., Aleotti F., Rouxel J. R., Segatta F., Gu B., Nenov A., Garavelli M., Mukamel S., “Imaging conical intersection dynamics during azobenzene photoisomerization by ultrafast X-ray diffraction”, Proceedings of the National Academy of Sciences, 118 (3), e2022037118, 2021
Aleotti F., Aranda D., Yaghoubi Jouybari M., Garavelli M., Nenov A., Santoro F., “Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene”, The Journal of Chemical Physics, 154 (10), 104-106, 2021
Cavaletto S. M., Keefer D., Rouxel J. R., Aleotti F., Segatta F., Garavelli M., Mukamel S., “Unveiling the spatial distribution of molecular coherences at conical intersections by covariance X-ray diffraction signals”, Proceedings of the National Academy of Sciences, 118 (22), e2105046118, 2021
Keefer D., Rouxel J. R., Aleotti F., Segatta F., Garavelli M., Mukamel S., “Diffractive Imaging of Conical Intersections Amplified by Resonant Infrared Fields”, Journal of the American Chemical Society, 143(34), 13806-13815, 2021
Nam Y., Keefer D., Nenov A., Conti I., Aleotti F., Segatta F., Lee J. Y., Garavelli M., Mukamel S., “Conical Intersection Passages of Molecules Probed by X-ray Diffraction and Stimulated Raman Spectroscopy”, The Journal of Physical Chemistry Letters, 12, 12300-12309, 2021
Gu B., Keefer D., Aleotti F., Nenov A., Garavelli M., Mukamel S., “Photoisomerization transition state manipulation by entangled two-photon absorption”, Proceedings of the National Academy of Sciences, 118(47), e2116868118, 2021
Aleotti F., Nenov A., Salvigni L., Bonfanti M., El-Tahawy M. M., Giunchi A., Gentile M., Spallacci C., Ventimiglia A., Cirillo G., Montali L., Scurti S., Garavelli M., Conti I., “Spectral Tuning and Photoisomerization Efficiency in Push–Pull Azobenzenes: Designing Principles”, The Journal of Physical Chemistry A, 124(46), 9513-9523, 2020
Aleotti F., Soprani L., Nenov A., Berardi R., Arcioni A., Zannoni C., Garavelli M., “Multidimensional potential energy surfaces resolved at the RASPT2 level for accurate photoinduced isomerization dynamics of azobenzene”, Journal of Chemical Theory and Computation, 15(12), 6813-6823, 2019
Conferences
AttoChem2024 (La Laguna, 2024), Poster “Tracking ultrafast photoinduced processes with time-resolved photoelectron spectroscopy: insights from first principles simulations on acetylacetone” (Authors: Flavia Aleotti, Stefano Severino, Francesco Segatta, Lorenzo Mai, Aurora Corego, Fabio Medeghini, Fabio Frassetto, Luca Poletto, Matteo Lucchini, Maurizio Battista Reduzzi, Rocío Borrego-Varillas, Mauro Nisoli, Artur Nenov)
14th Symposium on Computing pi-Conjugated Compounds (CpiC14, San Sebastian, 2024), oral presentation “Investigating Thermal Cis-to-Trans Isomerization in Azobenzene Solar Thermal Fuels” (Authors: Flavia Aleotti, Francesco Calcagno, Irene Conti, Marco Garavelli, Ivan Rivalta, Luca Muccioli)
11th OpenMolcas developers’ Workshop (Bologna, 2023), oral presentation “Accurate CASPT2 dynamics with analytical gradients: tracking ultrafast S2 deactivation in acetylacetone” (Authors: Flavia Aleotti, Stefano Severino, Francesco Segatta, Lorenzo Mai, Aurora Corego, Fabio Medeghini, Fabio Frassetto, Luca Poletto, Matteo Lucchini, Maurizio Battista Reduzzi, Rocio Borrego Varillas, Mauro Nisoli, Artur Nenov)
12th Triennal congress of the World Association of Theoretical and Computational Chemists (WATOC, Vancouver, 2022), Poster “Development of a RASPT2-based Linear Vibronic Coupling model and its application to the quantum dynamics of photoexcited pyrene" (Authors: Flavia Aleotti, Daniel Aranda, Martha Yaghoubi Jouybari, Francesco Segatta, Marco Garavelli, Artur Nenov and Fabrizio Santoro)
12th Symposium on Computing 𝜋-Conjugated compounds, (Grenoble, 2022), Poster “Development of a RASPT2-based Linear Vibronic Coupling model and its application to the quantum dynamics of photoexcited pyrene" (Authors: Flavia Aleotti, Daniel Aranda, Martha Yaghoubi Jouybari, Francesco Segatta, Marco Garavelli, Artur Nenov and Fabrizio Santoro)
1st Modelling Photoinduced Processes in Molecular Systems Workshop, (London 2020), oral presentation “Azobenzene n𝜋* photoisomerization mechanism: mapping energies and couplings for non-adiabatic molecular dynamics" (Authors: Flavia Aleotti, Lorenzo Soprani, Artur Nenov, Irene Conti, Roberto Berardi, Luca Muccioli, Claudio Zannoni and Marco Garavelli)
11th Symposium on Computing 𝜋-Conjugated compounds, (Zagreb, 2020), oral presentation “Increased photoisomerization efficiency of push-pull azobenzenes resolved with semiclassical dynamics" (Authors: Flavia Aleotti, Irene Conti, Artur Nenov and Marco Garavelli)
VI Congresso della Divisione di Chimica Teorica e Computazionale, (Arcavacata di Rende, 2019), oral presentation “Azobenzene n𝜋* photoisomerization mechanism: mapping the potential energy surfaces and couplings for non-adiabatic dynamics" (Authors: Flavia Aleotti, Lorenzo Soprani, Artur Nenov, Roberto Berardi, Luca Muccioli, Claudio Zannoni and Marco Garavelli)
10th Symposium on Computing 𝜋-Conjugated compounds, (Valencia, 2019), oral presentation “Development of a method for performing MD simulations of azobenzene S1 photoisomerization" (Authors: Flavia Aleotti, Lorenzo Soprani, Artur Nenov, Luca Muccioli, Lara Querciagrossa, Roberto Berardi, Marco Garavelli and Claudio Zannoni)
Italian Photochemistry Meeting 2015, oral presentation “Luminescent Solar Concentrators: A Photophysical Investigation” (Authors: Flavia Aleotti, Filippo Monti, Roberto Argazzi, Fabrizio Passarini,Andrea Barbieri, Nicola Armaroli)
Honours and Awards
34th cycle of PhD in Chemistry: Gian Piero Spada prize for PhD research activity
A.Y. 2015-2016: Scholarship for deserving students supported by the Foundation “Toso Montanari”
11/12/2015: “Cultura d’Impresa” award (8th edition) for the Bachelor’s degree thesis
A.Y. 2014-2015: Scholarship for deserving students of the University of Bologna
A.Y. 2013-2014: Scholarship for deserving students of the University of Bologna
A.Y. 2012-2013: Scholarship for deserving students supported by foundation “Toso Montanari”, “Hera Ambiente” of Rimini, “RiminiFiera” and “LAV” of Rimini
