Cleber Marchiori on bridging experiment and modelling in organic energy materials

On 3 November, Cleber Marchiori, Assistant Professor in Experimental Materials Physics at Karlstad University, Sweden, delivered the seminar “Understanding Organic Energy Materials: Bridging Experiment and Modelling” at the Faculty of Chemistry Auditorium, as part of the POLYMAT Seminar Series.

The seminar explored how advanced spectroscopic characterization and atomistic modelling can be combined to understand the relationship between molecular structure, electronic properties and function in organic materials for energy conversion and storage. Examples from organic semiconductors illustrated how X-ray absorption and photoelectron spectroscopies, together with electronic-structure calculations, provide complementary insights into molecular orientation, electronic states and ultrafast charge-transfer processes.

Marchiori also discussed the limitations of isolated-molecule descriptions when intermolecular interactions, structural disorder and the surrounding environment become important. He outlined how crystal-structure prediction and multiscale approaches combining molecular dynamics with quantum-mechanical calculations can connect experimentally observed properties with atomic-scale structure in crystalline and solution-processed disordered materials, with applications ranging from organic semiconductors to electrochemical energy storage.