Research Interests
Our primary goal is to find a direct structure-property correlation in solid state materials. We want to understand how molecules self-assemble in a crystalline state and which of the present intermolecular interactions are at the origin of some physical properties, in particular optical and mechanical ones. To achieve our goals we use various experimental and theoretical methods to extract necessary information. We follow synthetic routes and adopt advanced theoretical and experimental charge density techniques within the framework of Quantum Crystallography (QCr) to get a precise insight into potentially functional materials. Such an approach gives us a possibility to identify reproducible structural features, transferable among different systems and, in turn, leads to better understanding of molecular self-assembly processes promoting specific crystal packing and thus prominent material property.
Our current projects
- LUMI project
Our research focuses on the design, synthesis, and functionalization of solid-state fluorophores, primarily based on an anthracene backbone, but extending beyond it. By precisely modifying π…π interactions and other non-covalent forces, we explore their impact on fluorescence properties. Through strategic incorporation of bulky groups and halogen atoms, we fine-tune these interactions to achieve controlled photophysical responses. Our work advances the understanding of molecular packing effects, paving the way for next-generation fluorescent materials.
- XPRESS project
In this project, we investigate solid-state fluorescent materials under non-ambient conditions, focusing on heptazine-based systems as exceptional candidates. With their extended π-conjugation and planar structures, these nitrogen-rich materials exhibit strong intermolecular interactions, unique electronic transitions, and tunable emission properties. Our goal is to establish precise structure-property relationships, enabling the rational design of luminescent materials with high quantum yields, extended lifetimes, and pronounced bathochromic shifts. By applying high-pressure techniques, we aim to uncover the optimal inter-heptazine distances and packing arrangements for efficient excitonic formation, providing critical insights for enhancing fluorescence performance under ambient conditions.
- POLA project
This project focuses on the accurate prediction of optoelectronic properties in solid-state materials and beyond. Using our software, PolaBer, we develop advanced methods for calculating polarizabilities, continuously refining and expanding its capabilities. One of the key aspects of our research is applying this approach to macromolecules, supported by GruPol, a database of biologically relevant functional groups. This allows us to predict electric and electrostatic properties of biomolecules, incorporating solvent effects and pH variations. To further enhance predictive power, we are introducing frequency dependence, ion effects, and expanding our database to include a broader range of small molecules, paving the way for more comprehensive material and biomolecular modeling.