Projects per year
Personal profile
Research interests
Transition metal complexes catalyse many reactions important in synthetic organic and organometallic chemistry. However, we rarely have a quantitative understanding of what will happen when we change the input variables (ligands, substrates, experimental conditions) in a catalytic reaction and new catalysts are usually discovered by chance or after extensive experimental screening and optimisation of the reaction conditions.
Thanks to the development of increasingly powerful computers, the detailed theoretical study of synthetically relevant organometallic chemistry now lies within our reach. Modern quantum chemistry can be used to investigate the mechanism of reactions directly and allows us to use the computer to test the effect of changing input variables. The results of this computational work can be compiled into accessible databases, which can then be analysed to make predictions for novel catalysts. This enables us, for any given catalyst, to determine the optimum set of variables to achieve a desired outcome.
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Projects
Supervised learning to support the optimisation of chemical reactions
Fey, N. & Swallow, B. T.
17/04/17 → 31/07/17
Project: Research
Research Output
Stable Fluorophosphines: Predicted and Realized Ligands for Catalysis
Fey, N., Garland, M., Hopewell, J. P., McMullin, C. L., Mastroianni, S., Orpen, A. G. & Pringle, P. G., Feb 2012, In : Angewandte Chemie - International Edition. 51, 1, p. 118-122 5 p.Research output: Contribution to journal › Article (Academic Journal)
Expansion of the ligand knowledge base for chelating P,P-donor ligands (LKB-PP)
Jover Modrego, J., Fey, N., Harvey, J. N., Lloyd-Jones, G. C., Orpen, A. G., Owen-Smith, G. J. J., Murray, P., Hose, DRJ., Osborne, R. & Purdie, M., 13 Aug 2012, In : Organometallics. 31, 15, p. 5302-5306 5 p.Research output: Contribution to journal › Article (Academic Journal)
Open Access
File
Expansion of the ligand knowledge base for monodentate P-donor ligands (LKB-P)
Jover, J., Fey, N., Harvey, JN., Lloyd-Jones, GC., Orpen, AG., Owen-Smith, GJJ., Murray, P., Hose, DRJ., Osborne, R. & Purdie, M., 2010, In : Organometallics. 29, 23, p. 6245 - 6258Research output: Contribution to journal › Article (Academic Journal)
Activities
Sanjib Patra
Charl F J Faul (Host), , Ian Manners (Host), , Natalie Fey (Host), & Simon Burbidge (Host)
23 Jul 2019 → 30 Jul 2019
Activity: Hosting a visitor types › Hosting an academic visitor
Computational Discovery and Optimisation of Organometallic Catalysts
Natalie Fey (Speaker)
Jul 2015
Activity: Participating in or organising an event types › Invited talk
Computational Discovery and Optimisation of Organometallic Catalysts
Natalie Fey (Speaker)
Nov 2015
Activity: Participating in or organising an event types › Invited talk