Today Erwin successfully defended his thesis “Double excitations within the time-dependent density functional theory and Bethe-Salpeter Equation approaches”. It was great to have you in the group and all the best for the future, Erwin!
Raisa's paper on halogen migration at surfaces of CsPbBr3 is out
Raisa’s work on migration energies at surfaces of CsPbBr3 has been accepted in a special “Young Investigators” issue of the Journal of Physics: Energy. In this paper we use DFT to show that surfaces of this all-inorganic perovskite can facilitate halogen migration and how to suppress this undesirable process by passivation with suitable alkali halide layers. More information can be found here.
New papers by Parisa and Raisa
Long overdue publication update: Raisa’s and Parisa’s papers both published in ACS journals. Raisa’s paper about excitons in Ag-pnictogen double perovskites in the Journal of Physical Chemistry Letters and Parisa’s paper on assessing the accuracy of GW+BSE for (bacterio)chlorophylls in the Journal of Physical Chemistry A. Congratulations to both!
Welcome back to Sonja Krach
We are very happy to have Sonja Krach joining the group again for her Master thesis. Sonja is going to work on understanding the energy landscape of halide perovskites under strain.
Welcome to M.Sc. student Jasper Schiphorst
A warm welcome to our new group member Jasper, who will use tight binding modelling for calculating optical absorption spectra of double perovskites.
Congratulations to Parisa, new paper out in JCP
Our paper about the optical absorption of methylene blue, pitfalls of TDDFT, great performance of GW+BSE and the importance of solvent effects is out in JCP. This work was led by Thiago de Queiroz. Thanks for including us in this fun collaboration.
New group picture, 2020 edition
Because we have new group members, it was time for a new group picture. Screenshot of our Teams group meeting, with some of us being in Bayreuth, some in Twente, some at home and some in the office.
Welcome to new group member Dr. Mário Marques
A warm welcome to our new postdoc Dr. Mário Marques. We are looking forward to working with you!
New website
Our new website is going live today. Hooray!
Raisa's first paper published in Chemical Science
Our paper on the electronic properties of 2D double perovskites based on Ag and Tl has been accepted for publication in Chemical Science. This is Raisa's first paper as the leading theory author. Another great collaboration with the Karunadasa Lab at Stanford.