May 17 Sharon won the poster prize at the CECAM school ‘Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond’ for the poster ‘Simulation of Pump-Probe Experiment in Small Tetraheme Cytochrome’
May 17 Hui has been selected to present her work at the Royal Society of Chemistry Theoretical Chemistry Group Graduate Student Meeting, Southampton.
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’.
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]
Jul 28: Our paper “Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics” is out [click here to view it]