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.
Sam is investigating the mechanisms of C-H activation reactions using DFT, and his studentship is funded by the James Watt Scholarship.
Arron's research concerns modelling rhodium σ-alkane complexes and their use in heterogeneous catalysis with DFT. This project is in collaboration with the Andy Weller group at Oxford University with the studentship funded by the school of engineering and physical sciences.
Euan is a BSc(Hons) student doing his final year project as part of the Macgregor group. His project involves computing the structures of group 14 analogues of ethyne and using DFT (Density Functional Theory) calculations to investigate the effects that dispersion interactions have in these molecules.
Vanessa is doing her final year MChem project on the non-innocent reactivity of ruthenium(II) phosphinophosphinine complexes in hydrogen borrowing and transfer hydrogenations using DFT calculations. This is in collaboration with the Mansell group also based at Heriot-Watt University.
Jesús San José Orduna