We are developing and applying quantum and classical molecular simulation methods to study:
- Ultrafast non-adiabatic dynamics of charge transport processes
- Electron transfer in biological systems and organic semiconductors
- Redox processes at solid/liquid interfaces
- Transport and binding of small ligands in proteins
Dec 16: MSc student Oliver Gittus, PhD student Samuele Giannini, Post-doc Zdenek Futera and Peter Cooke join our group - a warm welcome!
Oct/Nov 16: Jacob and Fruzsina pass their PhD examinations with minor corrections - congrats!
Sep 16: Congratulations to Sharon for winning the Poster Prize at the Paris International School on Advanced Computational Material Science (PISACM2016) with her poster 'Coupling matrix element calculation in small tetraheme cytochrome using fragment-orbital density functional theory'.
Aug 16: After years of thinking, discussing and coding, the first paper on our fast non-adiabatic molecular dynamics method is out! Well done, Jacob, Fruzsina and many thanks to Laura and Antoine for their critical input. [click here to view it]
Aug 16: Our Nature Chemistry paper is out revealing the destructive effects of molecular oxygen on the world's best H2 producers - FeFe hydrogenases.[click here to view it]