Research
My research interests lie in the fields of theoretical photochemistry and spectroscopy. My work focuses on simulations in realistic environments, considering method development, software implementations, and particularly applications (i.e. simulation) of non-adiabatic processes in organic molecular systems of biological relevance. The overarching goal is to bridge the gap between time-resolved experiments and theory to provide an enhanced understanding of photo-processes from a molecular standpoint.
The topics I am currently interested in are the following:
Electron correlation in photochemistry
The correlated motion of electrons in atoms and molecules is essential to correctly describe their reactivity, as it underpins the formation and breaking of chemical bonds in which chemical reactivity is grounded. This is particularly important in photo-processes, as more than one electronic state is involved, and where electron correlation affects each state differently. My work investigates to which extent this influences photochemical reactivity in organic molecules, particularly those of biological relevance such as DNA aggregates, to better understand photo-processes and ways in which they might be externally controlled.
Non-linear Spectroscopy
Complex time-resolved experiments are nowadays employed to study photochemical reactions. The connection between the recorded experimental signals and the underlying molecular mechanisms predicted by theory is however not necessarily simple. My work aims to formulate effective ways to model these time-resolved observables enabling a direct comparison with experiment, as well as a route map to interpret the recorded signals from a molecular standpoint.
UV-induced DNA damage
The interaction between UV light and DNA is known to trigger a number of damaging productive photochemical reactions, initiating rearrangements of their molecular structure and leading to photo-lesions which corrupt our genetic material. These lesions are often considered to be the first molecular steps of growing healthcare concerns like skin cancer melanoma, and understanding their concrete mechanism may provide unexplored venues in which DNA damage might be repaired or reverted. My work employs modelling tools to simulate the triggered electronic excited state dynamics in DNA/RNA aggregates. This encompasses monomers, dimers and biologically relevant derivatives such as epigenetic modifications, isomers or tautomers of nucleobases, and aims to discover the main structural aspects regulating photostability and photodamage in our DNA.
DNA photoionisation
High energy radiation exposure to DNA is known to lead to photoionisation, forcefully removing an electron and generating cationic species, which are scarcely studied. I am interested in understanding how DNA nucleobases were able to withstand such high-energy radiation exposure in prebiotic times and whether there are common trends between nucleobases that enable it. This might help differentiate them from other related species that could have been chosen to feature in our genetic lexicon instead, and provides hints as to the role of photostability in the natural selection of our genetic lexicon.
Quantum Computing
The advent of Noisy Intermediate-Scale Quantum (NISQ) computers paves the way for applying these devices to the simulation of molecular systems. My work aims to leverage well-established classical algorithms and adapt them for their use in state-of-the-art NISQ devices.