Project

First-principles based computer-aided synthesis design

Duration
01 October 2016 → 30 September 2020
Funding
Research Foundation - Flanders (FWO)
Research disciplines
  • Natural sciences
    • Organic chemistry
  • Engineering and technology
    • Catalysis and reacting systems engineering
    • Chemical product design and formulation
    • General chemical and biochemical engineering
    • Process engineering
    • Separation and membrane technologies
    • Transport phenomena
    • Other (bio)chemical engineering
    • Biomaterials engineering
Keywords
Chemical reaction kinetics cheminformatic automated network generation
 
Project description

Recent developments in artificial intelligence have aroused interest in automated synthesis of chemicals. An important aspect hereof is understanding how molecules react with each other, to find which (by-)products are formed. This requires both thermo-chemical data and extended reaction networks. Using ab-initio data and network generation software, a platform is to be designed allowing computational synthesis of chemicals.