Automatic Prediction and Characterisation of Complex Chemical Reactions

Lead Research Organisation: University of Warwick
Department Name: Physics

Abstract

Around 90% of all chemical processes use catalysis to control reactivity and selectivity, yet the design of new catalysts too often depends on informed trial-and-error to make progress. This project will directly address the challenge of catalyst design by developing new simulation tools based on network theory, big data and machine learning. We will develop new computational methods for auto-discovery of chemical reactions, enabling us to build microkinetic models to predict the outcomes of real-world laboratory experiments. This multi-scale approach will provide a new direct route towards catalyst design and optimization.

Publications

10 25 50

Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/S022848/1 01/04/2019 30/09/2027
2228635 Studentship EP/S022848/1 01/10/2019 30/09/2023 Idil Ismail