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
Apr 17 Guido and Antoine selected to present their work at the CCP9 Young Researchers Event (Cambridge) and Faraday Joint Interest Group Conference (Warwick), respectively.
Feb 17: Our combined experimental/computational study on the atomistic structure of the hematite/liquid water interface has been published in JACS.
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'.