Technical University of Munich
Professur für Theoretische Chemie (Prof. Stein)
Lichtenbergstr. 4
85748 Garching b. München
Electronic Structure for Chemical Reactivity
In our research we develop and apply electronic-structure models and advanced simulation techniques to understand chemical reactivity from first principles. We strive to bring these methods to a level of maturity, where ab initio and in silico design of highly efficient, selective and stable catalyst materials is possible. Since we aim to understand, rationalize and extend experimental findings, we focus on the development of accurate models including relevant environmental conditions such as temperature effects and solvation. Work in our group encompasses pen&paper theory, advanced scientific programming and the application of theoretical calculations and simulations using high-performance computing infrastructure (see research overview).
Machine Learning: Science and Technology
Abstract: Machine learning interatomic potentials (MLIPs) have revolutionized molecular simulations, but as they evolve, so does the demand for advanced computing architectures, particularly graphics processing…
Physical Chemistry Chemical Physics
Abstract: Correction for ‘Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations’ by Nicola Bogo et al., Phys. Chem. Chem. Phys., 2024, 26, 21575–21588,…
ChemPhysChem
Abstract: Machine-learning potentials (MLPs) extend the time and length scales of atomistic simulations, enabling the study of complex systems, such as electrolyte solutions. Yet most models face a tradeoff…
Journal of Computational Chemistry
Abstract: Semi-empirical quantum-chemical methods such as extended tight-binding (xTB) models are widely used for large-scale simulations. Despite their popularity, their accuracy for transition-metal…
Journal of Chemical Information and Modeling
Abstract: We present the Boston Open-Shell Transition Metal Complex (BOS-TMC) data set, a set of density functional theory (DFT) properties for 159k experimentally characterized mononuclear transition metal…
The Journal of chemical physics
Abstract: We introduce a unified statistical framework for quantifying system-environment coupling by treating the interaction energy VSE as a stochastic variable. Using our proposed reference-particle…
Chemistry - A European Journal
Abstract: We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the…
Physical Review E
Abstract: We develop a reweighting framework to quantify the free energy difference between two equilibrium states of a strongly coupled open system at fixed temperature. For an open system described by the…
Angewandte Chemie - International Edition
Abstract: The induction of chirality on pristine fullerenes through non-covalent embedding in an asymmetric nano-confinement has only been rarely reported. Bringing molecules with such a unique electronic…
Journal of the American Chemical Society
Abstract: The [6π] photocyclization of 3-[(1,1′-biphenyl)-2-yl]-2-methylcyclopent-2-enones was found to proceed enantioselectively, when a chiral AlBr3-activated oxazaborolidine was employed as photocatalyst. A…
| Title | Dates | Duration | Type | Lecturer (assistant) |
|---|---|---|---|---|
| Advanced Electronic Structure (CH3333) |
|
4 | VI | |
| Emerging Methods in Quantum Chemistry |
|
2 | SE | |
| Lab Rotation Theoretical Chemistry (CH3332) |
|
8 | PR | |
| Lecture Series: Colloquium on Physical and Theoretical Chemistry |
|
2 | KO | |
| Mathematical Methods in Chemistry 1 (CH0105) |
|
3 | VO | |
| Mathematical Methods in Chemistry 1, Exercises (CH0105) |
|
2 | UE | |
| Research Internship in Theoretical Chemistry 2 |
|
14 | PR |