PhD scholarship in Machine Learning for Quantum Chemistry of Complex Reactions - DTU Energy

Join a research environment focused on developing next-generation computational methods for molecular systems where standard electronic-structure approaches reach their limits. Many chemically important reactions, including catalytic and bioinorganic processes, involve electronic structures that change qualitatively along the reaction path.

Describing such systems reliably is a major challenge for both classical quantum chemistry and future quantum-computing applications. This PhD project will contribute to the development of automated and data-driven approaches for building more robust computational descriptions of complex chemical reactions.

The project combines ideas from quantum chemistry, machine learning, numerical optimization, and molecular modelling. The long-term goal is to enable reliable reaction-path datasets and reference calculations for systems with strong electronic complexity, including cases relevant to catalysis, energy conversion, and quantum-computing benchmarks.

You will be part of an interdisciplinary research environment connected to quantum technologies and computational materials chemistry. You will be tightly integrated into the Novo 1 …