Rocio Semino

My research is focused in the study of liquids and porous materials (metal-organic frameworks, zeolites,
polymers) via an integrated data-science and modelling approach. More specifically, I am interested in the
following topics:
i) self-assembly of porous materials,
ii) gas adsorption phenomena within porous materials,
iii) interfaces, and
iv) structure and dynamics of liquids, including ionic liquids and other charged solutes in aqueous media
or organic solvents.
For the modelling, I mainly rely on classic and reactive molecular dynamics simulations at the atomistic and
particle-based coarse-grained levels, as well as on enhanced sampling methods (metadynamics, hyperdynam-
ics and “Adaptive Biasing Force”). I have also performed Monte Carlo simulations and DFT calculations. I
also study data-driven descriptors and use supervised and unsupervised machine learning models to classify
and analyse computational data and predict physico-chemical properties.