At the atomistic level, we employ detailed models that incorporate effects such as solvent interactions, electric fields, and loading. These are complemented by a priori and a posteriori methods that account for variables, including pressure, temperature, and electrochemical potentials.

To connect molecular-scale simulations with experimental observations, we focus on determining how dependencies affect kinetic coefficients, and equilibrium constants. In catalytic studies, variable-dependent reaction-network thermodynamics—obtained on representative molecular model systems—are integrated into kinetic and multiscale models.

This interconnected modelling framework is essential for advancing understanding across catalysis, adsorption, separation, chemical and energy conversion processes, where phenomena span multiple scales and depend critically on the interplay between structure, dynamics, and reactivity.
The MACATAMO-group mainly focuses on materials and catalysis modelling, aiming to uncover fundamental structure–property–reactivity relationships through first‑principles calculations and complementary atomistic simulations. To strengthen the link between modelling and real‑world performance, we pair our computational work with experimental validation. This includes electrochemical mass spectrometry (EC-MS) as well as access to the Bernal Institute’s extensive suite of advanced characterization tools (Equipment | University of Limerick) —such as transmission electron microscopy (TEM), X‑ray diffraction (XRD), focused ion beam–scanning electron microscopy (FIB/SEM), X‑ray photoelectron spectroscopy (XPS), time‑of‑flight secondary ion mass spectrometry (TOF‑SIMS), and scanning electron microscopy (SEM). These capabilities enable us to probe materials across multiple length scales and validate mechanistic insights emerging from our simulations.

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