Dr Jan-Michael Mewes
Computational Quantum Chemistry from Bonn
Excited Chemistry & Charge Transfer | State-Specific DFT | 4f–OLEDs | Periodic Trends
Welcome to my (new) pages. Find a research overview below, and more info about me, my research & teaching in the top-right corner.
Last updated Feb 26. Old website/blog.
Charge-Transfer States, TADF & INVEST, OLEDs, State-Specific DFT, Solvent Models
I am interested in charge-transfer (CT) states and how to model them accurately in complex molecular environments. CT states are crucial in (nature’s) photochemistry as well as in important technologies (e.g. OPV and OLED).
I develop state-specific ΔDFT (often ΔSCF) approaches into a powerful alternative that combines the speed of TD-DFT with the accuracy of wave-function theory (CC2/ADC(2)). Below are a few showcases for TADF and INVEST emitters:
Recent and important articles:
Applying and Developing DFT: “3c” Composite & Semi-Empirical Methods, Force Fields & Dispersion
I teach and develop density functional theory (DFT): to combine robustness and efficiency. The projects focus on the interface between molecular and periodic systems, on efficient composite (3c)-methods, London dispersion, and on best practices for standard DFT calculations. Recently, the modeling of lanthanide complexes moved into focus.
Recent and important articles:
Periodic Trends & Relativistic Effects in the Bulk Properties of the Heaviest Elements
A hobby of mine is to study periodic trends of the bulk properties, their (dis)continuity in the heaviest (main group) elements, and how this relates to relativistic effects. For these studies, I use and develop first-principles free-energy methods, such as λ-scaled DFT, thermodynamic integration, and perturbation theory.