Technische Universität München
Professur für Theoretical Methods in Spectroscopy (Prof. Ortmann)
Lichtenbergstr. 4
85748 Garching b. München
Simulation of Electronic Processes
The major goal of our research is the development and application of highly efficient theoretical and computational methods to describe physical properties of chemical compounds in various application fields. This ranges from electronic properties and charge transport to optical, thermoelectric or photovoltaic properties.
Controlling electronic processes is a great challenge because of interesting effects from the quantum world and interesting materials with each material having its own specific set of properties. This makes predictions and simulations a great endeavor, where theoretical modelling is often closely linked to experiments or material design.
For instance, in the field of covalent organic frameworks, we aim at predicting novel 2D COF structures based on molecular and supra-molecular simulations. The simulations “from molecules to functions” span multiple length and time scales (see research overview).
JPhys Materials
Abstract: Electron–phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron…
Advanced Functional Materials
Abstract: The large variety of structural morphologies realized in organic semiconductors is a big challenge for the microscopic modeling of such systems. A global computational solution is still out of reach…
Journal of the American Chemical Society
Abstract: Covalent organic frameworks (COFs), crystalline and porous conjugated structures, are of great interest for sustainable energy applications. Organic building blocks in COFs with suitable electronic…
Journal of Chemical Theory and Computation
Abstract: The description of electron-phonon coupling in materials is complex, with varying definitions of coupling constants in the literature and different theoretical approaches available. This article…
Advanced Science
Abstract: High electrical conductivity and improved charge carrier injection enabled by molecular doping are pivotal for high-performance, energy-efficient, and stable organic optoelectronic devices. Molecular…
Journal of Chemical Theory and Computation
Abstract: The description of electron-phonon coupling in materials is complex, with varying definitions of coupling constants in the literature and different theoretical approaches available. This article…
Journal of the American Chemical Society
Abstract: Decoupling solar energy conversion and storage in a single material offers a great advantage for off-grid applications. Herein, we disclose a two-dimensional naphthalenediimide (NDI)-based covalent…
Advanced Science
Abstract: High electrical conductivity and improved charge carrier injection enabled by molecular doping are pivotal for high-performance, energy-efficient, and stable organic optoelectronic devices. Molecular…
Nature Communications
Abstract: Precise structural control is essential for high-performance semiconductors. In organic electronics, traditional methods for tuning the dimensions of device structures often rely on cumbersome,…
Angewandte Chemie - International Edition
Abstract: Fully conjugated 3D covalent organic frameworks (COFs) are a newly emerged class of materials that expands reticular chemistry to extended electron delocalization for optoelectronic applications. To…
| Titel | Termine | Dauer | Art | Vortragende/r (Mitwirkende/r) |
|---|---|---|---|---|
| Advanced Programming and Numerical Methods (CH3331) |
|
8 | PR | |
| Forschungspraktikum Theoretische Chemie 2 (NAT0153) |
|
14 | PR | |
| Gruppenseminar "Computational and Theoretical Methods in Chemistry: Electronic Structure and Beyond" |
|
2 | SE | |
| Lab Rotation Theoretical Chemistry (CH3332) |
|
8 | PR | |
| Quantenmechanik (CH4108) |
|
3 | VO | |
| Quantenmechanik, Übung (CH4108) |
|
2 | UE | |
| Vortragsreihe: Kolloquium zur Physikalischen und Theoretischen Chemie |
|
2 | KO |