DTU Chemistry - Klaus B Møller


My field of research is theoretical and computational physical chemistry with emphasis on chemical dynamics. Research topics include quantum theory, the quantum-classical boundary, reaction dynamics and ultrafast time-resolved experimental techniques.

Computational methods include ab initio and wave-packet quantum calculations, semi-classical trajectory methods, and classical Molecular Dynamics simulations; using own codes, freeware, and commercial program suites. 

Collaborators are both theoretical and experimental groups at DTU Chemistry and Physics, University of Copenhagen and in France, South Korea, Spain, and USA.

Recent research highlights

- Time-resolved x-ray/computational imaging of chemical bond formation 
   JACS 2013, JPCL 2014, Nature Comm. 2015, 2016, PRL 2016, 2019


- Experimental/computational unraveling of internal conversion and intersystem crossing
   Angewandte Chemie 2013, ChemPhysChem 2014, JPCC 2016, 2019  

- First-principles theory on time-resolved x-ray scattering
   Structure and Bonding 2012, PCCP 2017, PRL 2019