The performance of chemical products and processes depends critically on the molecular scale interactions, and in the case of processes, on broader aspects of process design such as route selection, flowsheet structure, operating conditions. Thus, the development of better, more sustainable products and processes requires the exploration of a vast space of possible molecular and larger scale decisions.

In this talk, we explore how optimisation, electronic structure modelling and/or molecular-based group contribution methods can be combined to help identify promising design and accelerate experimental efforts.