We use and develop modern theoretical tools to describe functional energy materials at the microscopic level. Our goal is to understand and predict electronic, optical, and dynamical properties in a wide range of complex materials systems. These include hybrid molecule-metal interfaces, halide perovskites, organic semiconductors, ion conductors and more. To this end we combine quantum-mechanical approaches, molecular dynamics, and state-of-the-art computational techniques, see research section.

Recent group news

25.08.2021: Our group outing at the high-ropes park was fun – see here.

02.08.2021: Frederico Delgado joins the group as a PhD student – welcome to the team, Frederico!

20.07.2021: Long time no see: we recently had a half-day group meeting with online visitors and a nice lunch break in Garching.

08.06.2021: Berni’s paper with the Nijhuis group and other collaborators on tuning the conductivity of molecular wires is published in Nature Communications.

15.05.2021: We have published an ACS Energy Letters perspective article on polarons and dynamic disorder in halide perovskites, which has been written with our collaborators and led by Max.

08.03.2021: Stefan’s recent paper summarizes a great team effort to extend the SRSH functional to phonon calculations of semiconductors!

18.01.2021: Franziska Hegner secures a Walter Benjamin Fellowship and joins our group as a postdoctoral fellow. It’s great to have you in our team Franziska!

15.12.2020: Sebastián Caicedo-Dávila joins our group as a postdoctoral fellow. A warm welcome to Sebastián!

08.12.2020: And a great end for the year: Berni’s paper on excited-state potential energy surfaces published in Journal of Chemical Theory and Computation.

30.11.2020: Christian’s work in collaboration with friends from the Yaffe group at Weizmann published as Editors’ suggestion in Physical Review Materials.

17.11.2020: Long overdue update: Karin Thalmann and Martin Schwade recently joined us for working on their MSc theses – a warm welcome to both! And another paper by Xiangzhou on 2D halide perovskites in collaboration with experimental groups appeared in ACS Energy Letters.

10.08.2020: Xiangzhou’s work in collaboration with our experimental partners is published in Nano Letters.

30.06.2020: Our paper on exciton diffusion in 2D halide perovskites with the Chernikov and Yaffe group was posted on arXiv.

09.06.2020: The folks at e-conversion recently interviewed David – see here.

02.06.2020: The group welcomes Waldemar Schmunk. He’ll work as a BSc student in our group.

27.04.2020: We warmly welcome Stefan Böhm as a BSc student in our group.

20.04.2020: The group welcomes Karina Houska, who will work on her BSc project with us.

18.03.2020: David becomes a Fellow of the Young Academy of Europe.

16.03.2020: The entire group works in home office now.

02.03.2020: A warm welcome to Manuel Grumet, who joins our group as a graduate student.

31.01.2020: Great start for the new year: superb team effort of Daniel with our collaborators from the Weizmann Institute makes it into Advanced Materials.

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