Applications are invited for a 4 year PhD studentship as part of the SynTech Centre for Doctoral Training under supervision of Prof Jonathan Goodman in collaboration with The CDT industry partner Exscientia.
The project will focus on extracting data from the chemical literature to complement knowledge on organic reactions and to combine this with DFT calculations on the reactions and their variants. Databases will be constructed for the reactions of interest, which will include data on reaction conditions, yield, reaction selectivity, etc.. DFT models will be developed to reproduce those data, and to predict the outcome of new reactions which can then be tested experimentally. Machine Learning will be used throughout the project to analyse patterns in the literature data, in the DFT data and in the overall models.
The Goodman group has extensive experience of the DFT modelling of reactivity and selectivity in organic reactions, as well as expertise in handling chemical data. Further information HERE