Profile
Since the very beginning of his career, Federico has been profoundly intrigued by the interaction between light and matter. He studied Physical Chemistry at the University of Córdoba (UC), Argentina, where he also completed a hybrid experimental and theoretical-computational PhD in Chemistry, jointly with the University of Quilmes, Argentina. His doctoral work, under the supervision of Prof Gustavo Pino and Prof Juliana Palma, focused on studying the photophysics and photochemistry of species relevant to Atmospheric Chemistry and Biochemistry.
Afterwards, Federico held several postdoctoral fellowships and research positions, where he developed and applied state-of-the art methodologies in computational photochemistry and photophysics. His research contributions include:
- Real-time fully atomistic nonadiabatic dynamics for systems in gas and condensed phases (work developed in the group of Prof Cristián Sanchez, UC, Argentina 2017-18, group of Prof Rachel Crespo Otero QMUL & UCL, UK (2020-24)
- Chemical control in strong and ultrastrong coupling regimes assisted by vibrational polaritons (work developed in the group of Prof Felipe Herrera, University of Santiago de Chile, Chile 2019).
- Excited-state mechanisms of organic crystals (developed in the group of Prof. Rachel Crespo Otero QMUL & UCL, 2020-24)
- Theoretical spectroscopy and ultrafast photochemistry in complex environments (developed in the group of Prof. Cristián Sánchez, UC, Argentina, 2017-18 and in the group of Prof Basile Curchod, University of Bristol, UK, 2024-25).
Find out more on Google Scholar Profile.
Research
Research Interests:
Research activities in Federico’s lab primarily focus on elucidating complex excited-state mechanisms occurring in molecular systems within diverse complex environments such as aggregates, organic crystals and in solution. These studies aim to deepen our understanding of the photophysical and photochemical processes, with the ultimate goal of enabling the rational design of novel functional molecules for materials application.
We are particularly interested in investigating the fundamental causes of photoactivated reactions and intra- and intermolecular photophysical processes, such as aggregation induced emission, radiative quenching, singlet fission, ultralong organic phosphorescence, charge, exciton and excitation transport and thermally activated delayed fluorescence, among others. These phenomena are central to a range of applications in optoelectronics as well as in energy storage and conversion. To achieve this, we combine an arsenal of computational methodologies for modelling potential energy surfaces and excited-state dynamics. Our approaches include plane-wave DFT, multiscale electronic structure methods (QM:QM’ and QM:MM), and nonadiabatic dynamics methods such as surface hopping and Ehrenfest dynamics. These methods allow us to simulate the spectroscopy and molecular dynamics of complex systems upon photoexcitation. We further integrate this knowledge with data science and machine learning techniques to automatise the discovery of novel materials for technological applications.
Publications
Publications over the last five years:
2025
“Spectroscopic characterisation of metastable photoswitches for CO2 capture and release”
F. J. Hernández* and Basile F. E. Curchod*. (In peer review)
“Roadmap for molecular benchmarks in nonadiabatic dynamics”
L. E. Cigang, B. F. E. Curchod,…, F. J. Hernández, et. al. (Perspective article accepted in J. Phys. Chem. A).
“Machine Learning Photodynamics decode multiple singlet fission channels in pentacene crystal”
Z. Li;† F. J. Hernández†, C. Salguero, S. A. Lopez, R. Crespo-Otero, J. Li. Nat. Commun. 2025. 16, 1194 Link († Joint first authors).
2024
“Experimentally delineating the catalysic effect of a single water molecule in the photochemical rearrangement of the phenylperoxy radical to the Oxepin-2(5H)-one-5-yl Radical”
A. Mardyukov, F. J. Hernández, L. Song, R. Crespo-Otero, P. R. Schreiner, J. Am. Chem. Soc, 2024, 146, 19070-19076. Link
“Understanding the active role of water in laboratory chamber studies of reactions of the OH radical with alcohols of atmospheric relevance”
M. A. Garavagno, F. J. Hernández, R. A. Jara Toro and G. A. Pino. Phys. Chem. Chem. Phys., 2024, 26, 12745-12752. Link
The dark side of cyclooctatetraene (COT): Photophysics in the singlet states of “self-healing” dyes
S. Chanmungkalakul, S. A. Abbas Abedi, F. J. Hernández, J. Xu, X. Liu. Chin. Chem. Lett. 2024. 35, 8, 109227. Link
2023
“Modelling Excited States of Molecular Aggregates for Optoelectronics.”
F. J. Hernández and R. Crespo-Otero. Ann. Rev. Phys. Chem. 2023, 74:547-571. Link
“Indolocarbazole as a Platform for Concatenated Crystalline Rotors”
E. Hernández-Morales, A. Colin-Molina, J. Arcudia, F. J. Hernández, M. Rodríguez, R. A. Toscano, R. Crespo-Otero, G. Merino, and B. Rodríguez-Molina. Cryst. Growth Des. 2023, 23, 9, 6785–6794. Link
“Multiconfigurational Calculations and Photodynamics Describe Norbornadiene Photochemistry”
F. J. Hernández, J. M. Cox, J. Li, R. Crespo-Otero, and S. A. Lopez. J. Org. Chem. 2023, 88, 9, 5311–5320. Link
“Conformational emissive states in dual-state emitters with benzotriazole acceptors”
L. Rodríguez-Cortés; F. J. Hernández; M. Rodríguez; R. A Toscano; A. Jiménez-Sánchez; R. Crespo-Otero; B. Rodríguez-Molina. Matter. 2023, 6, 4, 1140-1159. Link
“Photochemical Fingerprinting Is a Sensitive Probe for the Detection of Synthetic Cannabinoid Receptor Agonists; toward Robust Point-of-Care Detection”
Andrews, R.;† May, B.;† Hernandez, F. J.;† Townsend, P.; Sutcliffe, O.; Haines, T.; Freeman, T.; Scott, J.; Husbands, S.; Blagbrough, I.; Bowman, R.; Lewis, S.; Grayson, M.; Crespo-Otero, R.; Carbery, D.; Pudney, C. Anal. Chem. 2023, 95, 2, 703–713. († Joint first authors). Link
2022
“Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole”
A. Sidat, F. J. Hernández, L. Stojanović, A. J. Misquitta and R. Crespo-Otero. Phys. Chem. Chem. Phys. 2022, 24, 29437-29450. Link (Included in the PCCP-2022 hot papers collection)
“Asymmetric Dual-State Emitters Featuring Thiazole Acceptors”
J. L. Belmonte-Vázquez, E. A. Hernández-Morales, F. J. Hernández, M. C. García-González, L. D. Miranda, R. Crespo-Otero, B. Rodríguez-Molina. Eur. J. Org. Chem. 2022, e202200372. (Cover feature) Link
“Triplet Generation Dynamics in Si- and Ge-Bridged Conjugated Copolymers”
F. J. Hernandez; Z. Fei; C. Osborne; R. Crespo-Otero, M. Heeney, S. D. Dimitrov. J. Phys. Chem. C. 2022, 126, 1036. Link
“Rate coefficient and mechanism of the OH-initiated degradation of cyclobutanol: A combined experimental and theoretical study”
M. A Garavagno; F. J. Hernández; R. A Jara-Toro; G. Mahecha; J. A Barrera; R. A Taccone; G. A Pino. Atmospheric Environment, 2022, 268, 118821. Link
2021
“Millimeter-Scale Zn(3-ptz)2 Metal–Organic Framework Single Crystals: Self-Assembly Mechanism and Growth Kinetics”
J. M Garcia-Garfido; J. Enríquez; I. Chi-Durán; I. Jara, L. Vivas; F. J. Hernández; F. Herrera; D. P Singh. ACS Omega 2021, 6, 27, 17289. Link
“Excited state mechanisms in crystalline carbazole: the role of aggregation and isomeric defects.
F. J. Hernández, R. Crespo-Otero. J. Mater. Chem. C., 2021, 9, 11882. Link
2020
”Excited-state vibration-polariton transitions and dynamics in nitroprusside”
A. B. Grafton; A. D. Dunkelberger, B. S. Simpkins; J. F. Triana; F. J. Hernández, F. Herrera, J. C. Owrutsky. Nat Commun., 2021, 12, 214. Link
“The shape of the electric dipole function determines the sub-picosecond dynamics of anharmonic vibrational polaritons”
J. F. Triana; F. J. Hernández; F. Herrera. J. Chem. Phys., 2020, 152, 234111 (Editor’s Pick article and included in the collection of the best papers of JCP 2020). Link
“A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations”
F. P. Bonafé; B. Aradi; C. R: Medrano; B. Hourahine; F. J. Hernández; T. Frauenheim; C. G. Sánchez. J. Comput. Theor. Chem., 2020, 16, 7, 4454 - 4469. Link
“Simulation of impulsive vibrational spectroscopy”
F. J. Hernández*; F. P. Bonafé; B. Aradi; T. Frauenheim; C. G. Sánchez.J. Phys. Chem. A. 2019, 123, 10 2065 – 2072. Link
