Oscar Diaz Pavon Calzas

Contributing to the computational assessment of neutron irradiation effects in reactor pressure vessel steels for light water reactors. Performing kinetic Monte Carlo simulations of irradiation-induced microstructural evolution to investigate the impact of temperature, neutron flux and fluence on material degradation and embrittlement. Supporting the evaluation of the representativeness of high-flux experimental reactor irradiations with respect to long-term operating conditions in nuclear power reactors.

Simulated photoelectron spectra of astrophysically relevant phosphorus-bearing molecules. Performed multireference electronic structure calculations (CASSCF, CASPT2 and MRCI). Constructed potential energy curves and calculated vertical and adiabatic ionization energies. Applied Dyson norms and Wigner sampling to model photoionization processes. Developed computational workflows using Python and Bash.

Development of vitamin-loaded nanocarriers for non-invasive supplementation in pediatric populations