What happens inside molecules when they are exposed to X-ray radiation? A new project supported by the Czech Science Foundation (GAČR) seeks answers using advanced theoretical models combined with experiments conducted at synchrotrons and laser systems. The research focuses on electron density shifts and molecular reactivity, both of which play a crucial role in chemical processes.
How would you describe your project to a layperson in a few sentences? Why is it important?
My project focuses on the use and development of theoretical methods for photochemistry and spectroscopy in the X-ray region, i.e. in a region with more energy than ordinary light. These tools will help us understand, for example, how electron density moves or how the reactivity of some molecules works, both of which are very important chemical questions. The whole project is mostly theoretical, but it is very closely connected to experimental research.
What inspired you to choose this topic? Was it a specific challenge you wanted to address, or a kind of natural continuation of your previous work?
I was inspired by current research, where we observe that current theoretical tools are not sufficient for fully exploiting the potential of X-ray spectroscopy. It is also a natural continuation of my previous work on developing methods for understanding the electronic properties of molecules.
What is the main goal of your research?
The goal is to develop a theoretical framework for X-ray spectroscopy and for modern laser experiments performed with high temporal and energy resolutions.
What do you think captured the selection committee’s attention the most?
I think the close connection with experimental research that is typically performed at large facilities with synchrotrons or free electron lasers. These experiments are very demanding, and the theory needed to fully understand them is still a bit lacking.
Will the project lead to any specific applications or technologies?
This is a purely basic research project, i.e. we are not primarily targeting applications or technologies. However, some results may have practical impact, for example, if they bring us closer to better understanding of the mechanisms of molecular switches or to development of practical spectroscopic tools that can be used by the wider research community.
What makes your project unique?
I don't know if it's unique in any way, but it combines theoretical and experimental research, both of which are necessary for understanding the processes we study. One is useless without the other.
With whom are you collaborating on the project?
Within UCT Prague, I’m collaborating with Associate Professors Uhlíková and Kovaříček; the project co-creator is Dr. Dana Nachtigallová from the Institute of Chemistry of the Academy of Sciences of the Czech Republic (IOCB Prague). For the project, as I mentioned, we are collaborating with experimental teams in other countries, mainly with Dr. Rebecca Ingle from the University College London, with Prof. Olle Björneholm from Uppsala University, and with Dr. Marc Simon’s large team from Sorbonne University and the French National Centre for Scientific Research (CNRS).
What obstacles or challenges do you anticipate during the project? Do you already have strategies for overcoming them?
To implement the project, we will certainly need to secure experimental time with synchrotrons; for each experiment, a separate project proposal will need to be written and assessed by an expert committee. These facilities typically receive many applications, so it is possible that we will simply not be able to conduct some of the planned experiments while the project is running. But theoretically, we should be well-prepared to handle this and trust the team.
What brings you the most joy in working on this project?
What I enjoy most about this project is the team of people I get to work with. That’s crucial for me, and I’m very glad that so many wonderful people were interested in participating in the project.
What, theoretically, should happen with your research after the project is completed?
This project is just one piece of the puzzle of understanding the possibilities that X-rays provide for describing and manipulating molecules. I hope that this grant will mean another step forward towards better understanding of experiments, enabling us to design them ourselves and embark on even bolder ones.