Flagship workshop: 16th-18th February 2026
Location: CECAM-AT, hosting node: CECEM-AT
Cascella's presentation in short
Catalysis in solution is central to the production of societally ubiquitous specialty chemicals, pharmaceuticals and polymers, as well as underpinning the development of sustainable technologies for Net Zero. Computational modelling can accelerate catalyst discovery, but to maximise its benefits a step-change in current capabilities is needed to achieve chemical accuracy. Molecular dynamics models, enhanced with machine learning potential, help achieving this goal.
Funding: Hylleraas Centre