The Macgregor Group
Stuart Macgregor's research uses computational chemistry to model chemical structure and reactivity of transition metal systems, especially those of relevance to homogeneous catalysis and metal-mediated organic synthesis. We use techniques based on high-level quantum mechanics, primarily density functional theory and hybrid QM/MM approaches. Most of our work is performed in close collaboration with experimentalists.
|Post Doctoral Research Associates|
Bengt's research focuses on modelling organometallic catalysis and reactivity in the solid state using density functional theory. This work is in collaboration with Prof. Andy Weller of Oxford University.
Nick, whose studentship is funded by the EPSRC, is researching the catalytic coupling of main group-boranes with a focus on understanding dehydropolymerisation mechanisms. This work is in collaboration with Prof. Andy Weller of Oxford University.
Nasir's research focuses on Mechanism of Ru (II)-Catalysed C-F Activation in collaboration with Prof. Mike Whittlesey of Bath University and his studentship is funded by EPS.
Sam is investigating the mechanisms of C-H activation reactions using DFT, and his studentship is funded by the James Watt Scholarship.
Lauren, an MChem student, will be doing her final year project with the group. She will be working on characterising C-H mechanisms using Rh catalysts in collaboration with Prof. Davies, University of Leicester.
Darren, an MChem student, will be doing his final year project with the group. He will be working on the reactivity of bi-metallic systems in collaboration with Prof. Whittlesey, University of Bath.
Rachel, a BSc student, will be doing her final year project with the group. She will be working on characterising the dehydrogenation mechanisms of amine-boranes using Rh catalysts in collaboration with Prof. Weller, Oxford University.