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SynTech Centre for Doctoral Training

 

To construct predictive models that yield mechanistic insight, an information-rich computational parametrization of the reactivity of the representative building blocks is required. the CDT will train students to apply quantum mechanical modelling coupled with spectroscopic analysis to parameterize each molecular component of given reactions. These descriptors will capture crucial molecular electrostatic, steric, thermodynamic, charge-transfer and vibrational properties that determine chemical reactivity. Each building block will have a distinct ‘reactivity fingerprint’ with respect to the given chemical transformation, such that molecular building blocks with similar reactivity properties embed close to each other in the raw feature space. In addition, this same method will be used to fingerprint molecules in terms of their analytical behaviour (for example, in mass spec fragmentation) or physical properties (for purification purposes or med. Chem. target prediction).