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– Computational Photochemistry and -physics – (Kinetic) Modeling of Multivariate Spectra – Chemoinformatics –
Friedrich-Alexander-University Erlangen-Nuremberg
University of Luxembourg, Luxembourg
Friedrich Schiller University Jena, Germany
Friedrich Schiller University Jena, Germany
Friedrich Schiller University Jena, Germany
Friedrich Schiller University Jena, Germany
I am currently Juniorprofessor for the Theory of Electronically Excited States at the Friedrich-Alexander-University Erlangen-Nuremberg. The research of my group (CPC Group) focuses on the fascinating field of light-induced physical processes and chemical reactions, ranging from electron transfer processes to isomerization. By using advanced computational methods, the mechanisms behind photoinduced phenomena are revealed. A central focus is on the control and optimization of light-driven processes to achieve increased reactivity and efficiency. This research direction is interdisciplinary in nature and not only combines approaches from quantum chemistry and chemoinformatics, but also works closely with experimental, spectroscopic research groups.
With my experience in the fields of computational chemistry, data science, and spectroscopy, many of my research projects are based on a combination of spectroscopic (e.g., resonance Ramann, (transient) absorption and (time-resolved) emission spectroscopy, and spectro-electrochemistry), computational chemistry (e.g., TD-DFT predictions of state specific ground and excited state properties) and cheminformatics methods (e.g., SVD, MCR and global/target lifetime analysis).
• Steady-state and time-resolved Spectroscopy • Spectro-electrochemistry • Operando Spectroscopy •
• DFT & TD-DFT • CASSCF • Molecular/Quantum Dynamics •
• Kinetic Modelling of time-resolved spectra (KiMoPack) •
FontAwesome icons are the secret to spicing up your web design.
In August 2023, I embarked on a journey to create a series of websites for various conferences and ongoing projects. GitHub Pages became my trusted ally in this endeavor, and what I discovered along the way was a game-changer: the creation of page layout templates enriched with JavaScript magic.
Team Spirit.
Carolin at ySPPCC 2023.
An exhilarating gathering of around 300 participants took place at this year's International Symposium on Photochemistry and Photophysics of Coordination Compounds (ISPPCC) 2023 in Ulm, where a stimulating exchange of scientific knowledge unfolded. As an invited speaker at the pre-conference for young researchers and early-career scientists, known as ySPPCC, I had a remarkable opportunity to present crucial academic career strategies to the enthusiastic audience.
About 500 participants gathered for a stimulating exchange of scientific knowledge at this year's Bunsen Meeting 2023, a renowned conference in the field of physical chemistry. Being a participant at the conference, I had the chance to make several contributions. On the one hand, I had the opportunity to present my research by giving a talk. On the other hand, as an active member of the Young Physical Chemists (yPCs) of the German Bunsen Society for Physical Chemistry e.V., I was involved in the organization and execution of the penal discussion PhD – and then? as well as a juror for the Agnes-Pockels PhD award.
In our everyday lives, we often encounter situations where a little ingenuity can make a big difference. Whether it is finding a creative solution to a problem or discovering an unexpected technique, these tricks can transform the ordinary into something extraordinary.
The scientific community is constantly evolving and growing, and it is essential to stay up to date with the latest developments, gain new insights, and share experiences. Workshops and networking events are key ways to achieve these goals. As someone who has had the opportunity to co-organize a workshop in Finland, I can attest to the value of these events firsthand.
I am thrilled to announce that the ESTML 2023 conference, I co-organized with Adil Kabylda , Hilda Sandström, and Ransell D'Souza, just wrapped up in Levi, Lapland! The event featured 19 talks and 6 posters, and brought together three renowned research groups: Alexandre Tkatchenko (University of Luxembourg), Patrick Rinke (Aalto University), and Milica Todorović (University of Turku). The quality of the talks, posters, and discussions was incredible, and I am immensely grateful to everyone who helped make this conference a success.
I am excited to announce that our research team, which included my PhD supervisor Prof. Benjamin Dietzek-Ivansic, Dr. Linda Zedler, and myself, has been awarded with the prestigious Thuringian Research Award in the category of Applied research.
As a scientist, I am passionate about effectively communicating my research findings to my colleagues and the wider scientific community. I know first-hand that one of the biggest challenges in writing scientific papers is to organise and present the results clearly and concisely. And in the last month I was busy writing scientific texts ✍️. But when I discovered the ABT rule, it was a game-changer❕
Have you ever faced the panic of trying to push your changes to your GitHub repository, only to be met with an error message? Recently, I found myself in such a situation when I accidentally tried to push a file that exceeded the 100 MB storage limit. In this blog post, I will share with you how to undo a commit with large files and provide one way how to avoid this situation at all. Spoiler alert: gitignore.io will be your new best friend❕
Welcome to my monthly blog series, where I share my AHA moments in my research journey. In this first post, I want to take you on my journey of jumping into action and share with you some of my insights about the 📚 surface hopping method.
As a member of the young Physical Chemists of the German Bunsen Society, I was thrilled to organize a lecture on the topic of AI in Chemistry in our lecture series yPC meets industry. On the 25th of January, 75 participants eager to learn about the most recent advancements in the field of AI in chemistry attended the online seminar.
It was a great pleasure for me to co-organise a Christmas Workshop at the University of Luxembourg with Dr. Mario Galante and Dr. Aridani Boziki - my colleagues in the TCP group of Prof. Alexandre Tkatchenko. We had a successful and inspiring Event, on the 14th of December with many exciting and intersting presentations and discussions.
Many thanks to our external speakers: Dr. Johannes Hoja (AUT), Dr. Mattias Rupp (LUX), Dr. Stefan Chmiela (GER), Hartmut Maennel (GER), and Assoc. Prof. Rocco Martinazzo (ITA).
We, the TCP group of Prof. Alexandre Tkatchenko, had a successful and inspiring 2nd internal Machine Learning Workshop on the 14th and 15th of November. The programme included many exciting presentations, professional exchange and interesting discussions about current challenges and future paths. It was a great pleasure for me to organise this workshop. Thanks to the TCP group for their active participation.
I am am thrilled to announce that I won the Albert-Weller award of the Gesellschaft Deutscher Chemiker (GDCh) and Deutsche Bunsen-Gesellschaft (DBG) for my PhD work in the fields of spectroscopy and photocatalysis. Many thanks to the "Fachgruppe Photochemie" for the opportunity to present my awarded results at the 28th Lecture Conference on Photochemistry and to my PhD supervisor, collaborators and colleagues.
I am grateful that I had the opportunity to be one of the four finalists to present the results of my doctoral thesis in the Agnes-Pockels award session of the Young Physical Chemists at the Bunsen-Tagung 2022. Congratulations to the winner of the Agnes-Pockels Award, Christina M. Tonauer, and to the other participants, Fabian Berger and Marco Eckhoff!
Check out our latest publication Active repair of a dinuclear photocatalyst for visible-light-driven hydrogen production on the mechanistic understanding of the catalytic cycle of a dinuclear RuPt photocatalyst. We present active repair strategies that allow to increase the catalytic activity from a few hours to a few days. The complementary study includes e.g. catalytic studies, operando steady-state and transient absorption spectroscopy, as well as (TD-)DFT simulations.
I am happy to announce that I joined the board of the young Physical Chemists (yPC) of the German Bunsen Society. I am looking forward to a great teamwork with the other members to engage myself for the young scientists.
I am delighted to announce that I have won the PhD Award from the Faculty of Chemistry and Earth Sciences of the Friedrich Schiller University Jena. Unfortunately, I could only attend the ceremony online so there is no picture with the certificate. 😉
Many thanks to the working group, collaboration partners (especially the CataLight team) and my supervisor Benjamin Dietzek-Ivansic – Without YOU this would not have been possible.
In chemical research and industry, understanding light-driven reactions is critical for developing design methods for photoactive molecules. Appropriate data analysis makes a significant contribution to this understanding. In this context, I proudly present our latest publication about KiMoPack: A python Package for Kinetic Modeling of the Chemical Mechanism.
In the Women in Photonics Workshop at the Leibniz Institute of Photonic Technology in Jena (Germany), about 80 participants out of 14 countries had the opportunity to inform themselves about career opportunities in the photonics sector and to exchange ideas in more than 40 presentations. Thankfully, I also had the opportunity to present my research results concerning the operando-spectroscopic investigation of photocatalytic multi-electron processes. Overall, it was very inspiring and a great pleasure to meet such brilliant minds and scientists and to share my research with them.
The tutorial will take place on 25/03/2022 between 8:30 and 16:30 via Zoom. Under the following link you will find the installation instructions, presentation slides, group challenges, exercises as well as the Jupyter notebooks that are used in the hands-on sessions.
LightChEC Symposium on 19th of November 2021 in Zürich.