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
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.