Associate Professor Janus Juul Eriksen from DTU Chemistry has been awarded a DKK 9.9 million grant from the Novo Nordisk Foundation under the NERD programme for his project BONDS: Bond Decompositions of Chemical Simulations.
The project aims at developing new theoretical and computational methods that simulate properties inherent to chemical bonds, rather than just total molecular energies. This will enable more chemically intuitive predictions of reactivity and selectivity, aligning better with the language used by synthetic chemists.
The BONDS project will also support the development of transferable machine-learning models and foster new relations between theory and chemical synthesis. Using modern automatic differentiation techniques, the project seeks to explore CO₂ valorization under ambient conditions and contribute to the discovery of new catalysts.
Ultimately, BONDS seeks to translate simulations into actionable chemical insights with broad impact for science and industry.
Read more on the Janus Juul Eriksen Group here and find the grant at the Novo Nordisk Foundation webpage here.