The added value: Computer-aided material development

The methodology employed by the research team to develop functional materials stands apart from purely empirical approaches due to its integration of digital tools. Through advanced computer modeling, the properties of potential molecules can be accurately predicted, identifying which candidates are most suitable for the intended application.

This relatively rapid modeling process allows us to assess which target molecules are likely to meet the predefined criteria before engaging in complex laboratory synthesis. Only the most promising candidates are then selected for actual production in the chemistry lab.

By narrowing the synthesis to a select group of high-potential structures, the overall efficiency and success rate of the development process are significantly enhanced.

The combination of molecular modeling and synthetic chemistry

The software (TURBOMOLE software suite) and the workstation used (AMD Ryzen Threadripper PRO 5965WX, 24 cores, 48 ​​threads, 4.5 GHz, 64 GB RAM) are tailored to modeling medium-sized molecules. More advanced modeling can be conducted at the Leibniz Supercomputing Centre of the Bavarian Academy of Sciences in Munich Garching.

The apparatus is designed to conduct reactions in an oxygen- and moisture-free environment, maintained by an inert protective gas, typically high-purity nitrogen. All operations—such as reactions, filtration, crystallization, distillation, and extraction—are performed within reaction vessels under an inert gas counterflow.

This approach is ideal for handling air- and moisture-sensitive substances, as well as ensuring the safe manipulation of toxic or highly volatile compounds.