Awardees from left to right: Carolin Müller, Carolin Schneider, Sofie Valk
CPC group at MMWS2025 in Erlangen
CPC group at CCSC2024 in Heidelberg
Team Spirit.
Carolin at ySPPCC 2023.
SHNITSEL-data (Surface Hopping Nested Instances Training Set for Excited-state Learning) is an open-access dataset containing 418,870 high-accuracy ab initio data points for nine organic molecules. It includes quantum chemical properties in ground and electronically excited singlet and triplet states, such as energies, forces, dipole moments, nonadiabatic couplings, transition dipoles, and spin-orbit couplings. Generated with state-of-the-art methods, SHNITSEL-data supports the development of machine learning models for excited-state processes in photochemistry and photophysics.
Check out this collaborative work from the Julia Westermayr and our lab (Theodor Röhrkasten): Link to Open-Access Sci Data Article, Project Website
It was a great honor to be one of the recipients of the Hector Research Career Development Award this year. The ceremony took place in Düsseldorf and celebrated early-career researchers pushing the boundaries in their fields. Alongside Dr. Sofie Valk (cognitive neuroscience, right) and Dr. Carolin Victoria Schneider (digital medicine, middle), I was recognized for my work in theoretical chemistry. I also had the pleasure of giving a dinner speech, where I spoke about my research on selective energy transfer catalysis—focusing on how this strategy helps us navigate donor–acceptor pair selection and optimize reaction conditions to streamline the synthesis of selective isomers. It was a truly inspiring evening of science and exchange.
How does Near-Infrared-Photoswitching work? Our newest research delivers an ultrafast molecular movie of the all-red-light photoswitch peri-Anthracenethioindigo (PAT) in action! Guided by excited-state simulations, its mechanism of motion is fully revealed. We show that PAT double bond rotation occurs exclusively from the triplet state – but it is stable in air due to very favorable energy levels.
Check out this collaborative work from the Dirk Guldi, Henry Dube and our lab (Martina Hartinger): Link to Journal Article.
I’m delighted to share that we had a fantastic and engaging CECAM Flagship Workshop in Lausanne: Beyond Ground State Simulations: Navigating Challenges in Excited States of Extended Molecules and Materials (November 5-8, 2024).
A heartfelt thank you to all participants for their active contributions! Through our four working groups, we discussed key challenges in describing charge transfer and long-range interactions, performing non-adiabatic molecular dynamics, and integrating machine learning. It was truly inspiring to see such collaborative effort in advancing our understanding of excited states in complex molecular and material systems.
Today I started my position as tenure track junior professor for the theory of electronically excited states at FAU Erlangen-Nuremberg! It has been an exciting journey through academia, starting with a PhD at the Friedrich Schiller University Jena and the Leibniz Institute for Photonic Technologies with Benjamin Dietzek-Ivansic, followed by a PostDoc period in Jena and as a Feodor Lynen Researcher of the Alexander von Humboldt Foundation at the University of Luxembourg with Alexandre Tkatchenko, and now the creation of my own group.
I am super grateful for this fantastic opportunity to pursue my own research at the age of just 28! A big thank you goes out to all the people who have supported and encouraged me and with whom I have collaborated over the years! Without you, this would not have been possible!