"Chemistry is a game that electrons play."
J. J. W. McDouall 

Applications

Our research leverages advanced computational tools to investigate the fundamental electronic structure of materials and guide their application in various technologies. The electronic structure governs key material properties and ultimately determines their functionality and suitability for specific applications. A deep, atomistic understanding of these properties enables us to design and optimize materials for targeted performance.

In the area of energy storage, our work spans supercapacitors, Li-ion batteries, beyond-Li-ion chemistries, Li–air battery mediator design, solid–electrolyte interface engineering, thermodynamic stability assessments, and the design of both solid-state and polymer electrolytes.

For energy conversion, we focus on the fundamental science of perovskite and organic solar cells to uncover mechanisms that impact efficiency and stability.

Within optoelectronics, we explore materials for light-emitting diodes (LEDs), lasers, and single-photon sources, aiming to enhance their performance in advanced photonic applications. In catalysis, we model and analyze catalytic reactions, including CO₂ reduction and redox mediator activity for metal–air batteries.

For quantum information applications, our group investigates metal–organic molecular systems as potential molecular qubits, seeking to unravel their electronic coherence and spin dynamics for next-generation quantum technologies.

See also Materials and Tools