Technical University of Munich
Professur für Theoretische Methoden in der Spektroskopie (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).
Journal of Physical Chemistry C
Abstract: Density functional theory (DFT) is the method of choice for predicting the majority of structural, physical, and electronic properties of organic and inorganic materials. Accurate band gaps are…
Advances in Physics: X
Abstract: Biomolecular function arises from phenomena spanning several lengths and time scales, from electronic rearrangements and charge transfer to conformational dynamics and cellular-scale processes. To…
Journal of the American Chemical Society
Abstract: While covalent organic frameworks (COFs) have attracted enormous attention in diverse fields due to their large molecular design space, tuning their optoelectronic properties is challenging because of…
ACS Omega
Abstract: Strategies for tuning structural and (opto-)electronic properties are fundamental to the rational design of functional materials. Here, we present a molecular-design approach that enables precise…
Advanced Optical Materials
Abstract: The unusually broad and intense visible (Vis) absorption band observed in naphthalenediimide–bithiophene (NDI-T2) co-polymers reflects complex electronic and vibronic interactions between donor and…
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…
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…
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…
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,…
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…
