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.