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 Aug 2024. Old website/blog.
CT States in OLEDs, TADF/INVEST, ΔDFT, Excited State Solvation
I study charge-transfer (CT) states and how they interact with their molecular environment.
CT states are crucial in (nature’s) photochemistry as well as our technology (e.g. OPV and OLED).
I also develop state-specific ΔDFT (also ΔSCF) to accurately model CT states. Such time-indenpendent methods are superior to the prominent workhorse TD-DFT in many aspects, as exemplified for TADF and INVEST emitters below.
Recent and important articles:
ΔDFT approaches LR-CC2 quality for INVEST emitters but is 100 times faster
A thorough benchmark of various TD-DFT-based approaches for CT states
Introducing ROKS/PCM: Singlet-triplet gaps with 0.5 kcal/mol precision
SS-PCM: Equilibrium solvation for long-lived excited states (mostly ADC)
pt(SS+LR)-PCM: Non-equilibrium solvation, solvatochromism (ADC & TD-DFT)
Density Functional Theory, Application, and Development (Composite Methods, Solvent Models)
I teach and develop density functional theory: The most efficient and robust electronic-structure method available to mankind. 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 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.