Dr Jan-Michael Mewes
Computational Quantum Chemistry from Bonn
Photochemistry and Charge-Transfer | Periodic Trends | (Δ)DFT | 4f-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 Jan 2025. Old website/blog.
Charge-Transfer States, TADF and INVEST, OLED, State-Specific DFT, Solvent Models
I am interested in charge-transfer (CT) states and how to model them accurately, including the molecular environment. CT states are crucial in (nature’s) photochemistry as well as in important technologies (e.g. OPV and OLED).
To improve the tools for this task, I develop state-specific ΔDFT (also ΔSCF or ΔUKS) 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 below.
Recent and important articles:
The best of both worlds for modeling multiresonance (MR)-TADF emitters
ΔDFT provides CC2 accuracy for INVEST emitters but is 100 times faster
Introducing ROKS/PCM: ST gaps for DA-TADF with 0.5 kcal/mol precision
A complete model for TADF rates from rates of 3 TADF emitters
SS-PCM: Equilibrium solvation for long-lived excited states (mostly ADC)
pt(SS+LR)-PCM: Accurate nonequilibrium solvation for ADC & TD-DFT
Applying and Developing DFT: “3c” Composite Methods, SQM and FF Approaches, Dispersion
I teach and develop density functional theory: The most efficient electronic-structure method out there. 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 the focus.
Recent and important articles:
Periodic Trends and Relativistic Effects in the Phase Transitions and Band Gaps of (Super) Heavy 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.