Computational Tools for Organic Synthesis (2018–2021)
This Project aims to develop new computer modelling techniques with the ability to rapidly identify efficient synthetic routes to target molecules. The barrier heights, reaction energies, and product selectivities of the individual steps in a multi-step synthesis are key factors determining its overall efficiency, and are traditionally determined empirically. Innovative tools for predicting these properties through computer simulations are the expected outcome of this Project. These tools are anticipated to enable target molecules to be accessed more efficiently, with less expenditure of laboratory resources and a lower environmental impact, thereby contributing to an agile and sustainable chemical industry.