Chemical Dynamics and Energy Materials

Research in the Klaus Braagaard Møller Group is largely focused on seeking to answer one central question: how and why do molecules and materials do as they do when they undergo changes? And thus, researching atomistic structures and transformation pathways in chemical dynamics is central to the group, adhering to theoretical and computational physical chemistry as the overall field of research. Our work involves quantum and semi-classical theory of molecules, materials and light, statistical mechanics, reaction kinetics and dynamics, and theory/simulation of ultrafast (femto- and attosecond) time-resolved experiments.

Research

Our ongoing and recent projects are particularly centered on structural dynamics, solvation phenomena, electron excitation, relaxation, and transport. Driven by curiosity and with fundamental character, our research applies to photochemistry, (photo)catalysis, and molecules and materials for the development of solar and nuclear energy technologies. For the latter, we collaborate with numerous DTU departments in the Nuclear Energy DTU framework as well as with Saltfoss Energy.

We employ a range of computational techniques, including electronic-structure calculations, wave-packet quantum dynamics, semi-classical methods, and classical and ab initio molecular dynamics simulations. We use a combination of in-house developed code, open-source tools, and commercial software packages.

We collaborate eagerly both within and outside of DTU Chemistry, and many of our projects are conducted in close collaboration with experimentalists around the world. We have a particularly long-standing partnership with DTU Physics around ultrafast scattering and spectroscopy experiments at the X-ray Free-Electron Laser (XFEL) facilities in Germany, Switzerland, USA, and Japan.

Contact

Klaus Braagaard Møller

Klaus Braagaard Møller Professor Mobile: +45 29649011

Profile

Education

Ph.D. in Chemistry, DTU, 1997

 

M.Sc. in Engineering, DTU, 1993

 

Employment

Professor, Department of Chemistry, DTU, 2016-

 

Head of studies, B.Sc. program “Chemistry & Technology”, DTU, 2010-

 

Head of Section, Physical and Biophysical Chemistry, Department of Chemistry, DTU, 2015-24

 

Associate professor, Department of Chemistry, DTU, 2005-2016

 

Assistant professor, Department of Chemistry, DTU, 2002-2005

 

Young Researcher (w. J.T. Hynes), Département de Chimie, ENS Paris, France, 2001-02

 

Postdoctoral Scholar (w. A.H. Zewail), Division of Chemistry, Caltech, USA, 1997-2001

 

Visiting Scientist, Center for Research and Advanced Studies, IPN, Mexico, 1997

 

Research assistant (w. E.J. Heller), Department of Physics, Harvard University, USA, 1994-95

 

 

For more than 30 years, Klaus Braagaard Møller has an ongoing collaboration with Assoc. Prof. Niels Engholm Henriksen, DTU Chemistry, on ultrafast chemistry and its observation.

 

In 2005 Klaus Braagaard Møller was co-founder of the Danish National Research Foundation Center of Excellence “Molecular Movies”, headed by Prof. Martin Meedom Nielsen, DTU Physics. This sparked a long-standing collaboration on using ultrashort (hard) x-ray for elucidating fundamental chemical processes. Together with Assoc. Prof. Niels Engholm Henriksen, we pioneered several advances in the theory of ultrafast x-ray scattering, and since 2010 we continuously participate with the group of Martin Meedom Nielsen in experimental campaigns at free-electron x-ray lasers, where we contribute predictions and interpretations of experimental results though theory and simulations.

 

Since 2017, Klaus Braagaard Møller has an ongoing collaboration with Prof. Sonia Coriani, DTU Chemistry, on the ultrafast x-ray spectroscopy.

 

In 2024, Klaus Braagaard Møller begun collaborating with the company Saltfoss Energy and Nuclear Energy DTU on the physical chemistry of molten salt nuclear reactors.

Vacancies

All positions will be announced at the central DTU webpage here.

Group members