Computational Modelling Group

Catalysis

For queries about this topic, contact Chris-Kriton Skylaris.

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Projects

Ab initio simulations of chemical reactions on platinum nanoparticles

Chris-Kriton Skylaris (Investigator), Álvaro Ruiz-Serrano, Peter Cherry

•Use first principles calculations to study the relationship between shape and size of nanoparticle and the oxygen adsorption energy.

• Investigate the effect of high oxygen coverage on the catalytic activity of the nanoparticles.

Origins of Evolvability

Richard Watson, Markus Brede (Investigators), William Hurndall

This project examined the putative evolvability of a Lipid World model of fissioning micelles. It was demonstrated that the model lacked evlovability due to poor heritability. Explicit structure for micelles was introduced along with a spatially localised form of catalysis which increased the strength of selection as coupling between potential chemical units of heredity were reduced.

People

John Evans
Professor, Chemistry (FNES)
Markus Brede
Senior Lecturer, Electronics and Computer Science (FPAS)
Richard Watson
Senior Lecturer, Electronics and Computer Science (FPAS)
Denis Kramer
Lecturer, Engineering Sciences (FEE)
Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)
Ugur Mart
Research Fellow, Engineering Sciences (FEE)
Peter Cherry
Postgraduate Research Student, Chemistry (FNES)
William Hurndall
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Álvaro Ruiz-Serrano
Postgraduate Research Student, Chemistry (FNES)
Petrina Butler
Administrative Staff, Research and Innovation Services