Dr Jan-Michael Mewes
Computational Quantum Chemistry from Bonn
Photochemistry and Charge-Transfer | Periodic Trends | DFT | Blue OLEDs
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 June 2023. Old website/blog.
Charge-Transfer States, OLEDs, Solvent Models,
Time-(In)dependent DFT
I develop and study computational models for charge-transfer (CT) states and how they interact with their molecular environment. CT states are crucial in photochemistry and organic semiconductors. A particular focus of mine are state-specific (i.e., time-independent) delta-DFT approaches. These are often superior to their more established time-dependent sibling (TD-DFT), particularly in the condensed phases.
Recent and important articles:
Density Functional Theory, Application, and Development
I teach and develop density functional theory: the most efficient and robust electronic-structure method out there (if used correctly). My projects focus on the interface between molecular and periodic systems, on London dispersion, and on establishing best practices for standard DFT calculations (recent article).
Recent and/or important articles:
Melting and Boiling Super-Heavy Elements, Their Band Gaps & Periodic Trends
I explore 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.
Recent and/or important articles: