Klaus Braagaard Møller

Klaus Braagaard Møller is a Professor in the Department of Chemistry at the Technical University of Denmark (DTU), specifically within the Physical Chemistry division. He is actively engaged in theoretical and computational research in chemical dynamics, with strong affiliations to both DTU Chemistry and DTU Physics, as well as international collaborators in France, Germany, South Korea, Spain, Sweden, and the USA.

• Ph.D., DTU (1994–1997)
• M.Sc., DTU (1988–1993)

His research focuses on quantum theory, semi-classical mechanics, and reaction dynamics, with applications in photochemistry, (photo-)catalysis, and solar cells. He employs computational techniques such as electronic-structure calculations, wave-packet quantum dynamics, and molecular dynamics simulations using both in-house and commercial software. His work contributes to UN Sustainable Development Goals related to clean energy and education.

The recent trend in his publications (2023–2024) emphasizes ultrafast X-ray scattering, solvation dynamics, and theoretical modeling of photoexcited and photoionized systems. His research integrates time-resolved experimental techniques with advanced simulations to reveal molecular photodynamics and structural changes in solution.

• Teacher of the Year, 2008

Møller actively supervises multiple PhD students across diverse projects, including molten salt reactors, battery materials, terahertz spectroscopy, and quantum chemistry for hybrid computers. He frequently presents as an invited speaker at international conferences on topics such as trajectory surface hopping and ultrafast dynamics. He has also contributed to open datasets and maintains strong collaborative networks in both theoretical and experimental research communities.

He leads and participates in research groups and projects focused on femtochemistry and ultrafast structural dynamics, with access to advanced X-ray and laser facilities. His lab emphasizes computational modeling in synergy with experimental validation, fostering interdisciplinary innovation in physical chemistry.