Technische Universität München
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).
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…
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,…
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…
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 Chemical Theory and Computation
Abstract: One approach to calculating electronic excited states treats both ground and excited states as single determinants, either by direct optimization or with the aid of constraints. In this work, we…
ChemPhysChem
Abstract: The accurate description of metal–water interfaces is essential for understanding processes in heterogeneous catalysis, electrochemistry, and surface science. Capturing the delicate balance between…
Angewandte Chemie - International Edition
Abstract: Catalyst screening is a demanding task for computational chemistry since the profound diversity of surface structures under operando conditions is accompanied by high demands on the accuracy to…
Physical Chemistry Chemical Physics
Abstract: Ab initio quantum-chemical methods that perform well for computing the electronic ground state are not straightforwardly transferable to electronically excited states, particularly in large molecular…
Angewandte Chemie - International Edition
Abstract: Although organometallic complexes of the late 3d elements are known to undergo both one-and two-electron reactions, their relative propensities to do so remain poorly understood. To gain direct…
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…
| Titel | Termine | Dauer | Art | Vortragende/r (Mitwirkende/r) |
|---|---|---|---|---|
| Advanced Electronic Structure (CH3333) |
|
4 | VI | |
| Aktuelle Themen der Theoretischen Chemie |
|
2 | SE | |
| Forschungspraktikum Theoretische Chemie 2 (NAT0153) |
|
14 | PR | |
| Lab Rotation Theoretical Chemistry (CH3332) |
|
8 | PR | |
| Mathematische Methoden der Chemie 1 (CH0105) |
|
3 | VO | |
| Mathematische Methoden der Chemie 1, Übung (CH0105) |
|
2 | UE | |
| Vortragsreihe: Kolloquium zur Physikalischen und Theoretischen Chemie |
|
2 | KO |