development of Materials Studio computational software, module owner for the quantum mechanical DMol3 density functional code. Responsibilities are everything involving DMol3, e.g. implementing electronic structure algorithms, performance analysis and optimization, code maintenance and bug fixes, maintaining and developing the DMol3-specific user interface, providing support to internal and selected external users on DMol3 & electronic structure theory in general. Also work on some projects involving the CASTEP module. Organization of an internal scientific seminar series.

Computational research in surface science, focussing on covalent self-assembly of functional nanostructures and mechanisms of molecular switches. > 15 peer-reviewed publications

Worked on developing the numeric atomic orbital electronic structure code FHI-aims (https://aimsclub.fhi-berlin.mpg.de), also researched application projects in nanoporous carbon materials.2 peer-reviewed publications.