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Our research involves computer simulations of catalytic and environmental interfaces, aiming at reaching fundamental new understanding of elementary processes at such interfaces. As part of our work, we also seek to develop and improve current simulations methods (quantum and classical) to study such systems. Some of our research highlights are listed below. If you are interested in our work, feel free to contact Prof. Angelos Michaelides to discuss joining the group.

Research Highlights

Read more at: PNAS paper on machine learning potentials for complex aqueous systems made simple

PNAS paper on machine learning potentials for complex aqueous systems made simple

14/09/2021


Read more at: Science paper about the theory-led design of a single-atom-alloy catalyst for C-H activation

Science paper about the theory-led design of a single-atom-alloy catalyst for C-H activation

12/07/2021


Read more at: PNAS paper looking at forming cubic ice from liquid water for the first time!

PNAS paper looking at forming cubic ice from liquid water for the first time!

26/03/2021



Recent News

Read more at: Group: ICE Group Workshop 2021

Group: ICE Group Workshop 2021

26/07/2021


Read more at: Group: Triathlon at Castle Howard in Support of WaterAid

Group: Triathlon at Castle Howard in Support of WaterAid

18/07/2021