Teaching

Vibrational spectroscopy is an important tool for interpreting experimental infrared and Raman spectra. For realistic molecular systems, however, anharmonic effects often play a crucial role and cannot be captured by simple harmonic approximations. In this project, methods developed in our group for the calculation of anharmonic vibrational spectra will be applied to selected molecular and biomolecular test systems. The project offers an introduction to modern methods in theoretical spectroscopy.

Two-dimensional infrared spectroscopy (2D-IR) is a powerful modern technique for studying couplings between vibrational modes as well as structural dynamics in complex molecules and biomolecules. In this Bachelor’s or Master’s project, methods developed in our group for the simulation of 2D-IR spectra will be applied to selected model systems. The work will involve methods for describing anharmonic vibrations, molecular dynamics simulations, and tools for analyzing time-resolved spectra. This project provides an introduction to a highly active research area at the interface of theory, simulation, and spectroscopy.

Machine learning offers new opportunities for the efficient prediction of spectroscopic properties of large and complex molecular systems. In this project, we will explore how machine learning approaches can be used for the calculation, acceleration, or analysis of infrared, Raman, UV/Vis, or X-ray spectra. Possible tasks include generating training data with quantum-chemical methods, developing and testing ML models, and applying them to chemically relevant problems. This topic is ideal for students interested in combining modern data-driven methods with questions in theoretical chemistry.

Enzymes catalyze chemical reactions with remarkable selectivity and efficiency and are therefore of central importance in biochemistry and biotechnology. In this Bachelor’s or Master’s project, enzyme reactions will be studied with theoretical methods in order to better understand reaction mechanisms, intermediates, and the role of the protein environment. The calculations will combine molecular dynamics simulations, quantum-chemical methods, and QM/MM or embedding approaches. This project offers the opportunity to learn and apply modern methods for describing complex biological reaction systems.

The quantum-chemical treatment of large biomolecules such as proteins remains challenging because of their size. Fragmentation methods provide a way to divide such systems into smaller subsystems and thus make quantum-chemical calculations computationally feasible. In this project, such methods will be applied to current research questions and may also be further developed. Possible applications include the calculation of structures, energies, spectroscopic properties, and intermolecular interactions in proteins and protein complexes. This topic offers an introduction to current approaches for treating large molecular systems in theoretical chemistry.

Quantum-chemical calculations are now a central tool for predicting molecular properties, but their results are always associated with uncertainties arising from methodological approximations, model assumptions, or numerical settings. In this Bachelor’s or Master’s project, we will investigate how such uncertainties can be systematically analyzed, quantified, and interpreted. This may involve comparing different quantum-chemical methods and developing strategies for assessing the reliability of calculated data. The project connects fundamental questions in theoretical chemistry with current ideas from data analysis and scientific modeling.

PyADF, a scripting environment developed in our group, makes it possible to automate complex quantum-chemical calculations based on embedding and subsystem methods. In this project or research internship, new embedding methods will be implemented in PyADF and tested in selected applications. Possible tasks include developing new workflows, interfacing additional software packages, and systematically validating the implemented methods. This project is particularly well suited for students interested in quantum-chemical software development and modern embedding approaches.

Automated high-throughput calculations are becoming increasingly important for the systematic study of large numbers of molecular systems and for the generation of structured datasets for chemical applications. In this project or research internship, PyADF will be extended with new functionality for high-throughput quantum chemistry. This may include the automated generation and management of large numbers of calculations, error handling, analysis of results, and structured data storage. The project offers a first introduction to the development of modern software tools for data-driven theoretical chemistry.

• Quantenchemische Untersuchung des Mechanismus der selektiven katalytischen Reduktion von NOx
• Konvergenz der 'Many-Body-Expansion' für molekulare Cluster
• Analyse der Strukturabhängigkeit der Röntgenemissions-Spektren von Eisen-Carbonyl-Komplexen
• Sekundärstrukturelemente als Modellsystem für die theoretische Schwingungsspektroskopie
• Overtones and Combination Bands in Theoretical Vibrational Spectroscopy
• Distance-dependence of many-body interaction energies: Aspirin and oxalyl dihydrazide as test cases
• Automatisierte Analyse der Strukturempfindlichkeit in der theoretischen Spektroskopie
• Vergleich von Schwingungs-Exciton-Modellen mit quantenchemischen Berechnungen
• Quantenchemische Untersuchung der Lösungsmitteleffekte auf lokale Schwingungsmoden in Polypeptiden
• Berechnung anharmonischer Schwingungsspektren von DNA-Basen mit lokalisierten Moden
• Model Sensitivity Analysis in QM/MM calculations
• The Watson Operator in Anharmonic Theoretical Vibrational Spectroscopy
• Implementation and Assesssment of Density Functional Theory with Bayesian Error Estimation
• Quantifizierung von Unsicherheiten in der Berechnung von chirooptischen Spektren
• Berechnung von 2D-IR-Spektren von Nukleinbasen
• Dichtebasierte Mehrteilchen-Entwicklungen für Ionen-Wasser-Cluster
• Calculation of Surface-Enhanced Raman Spectra of Furfural
• Anharmonische theoretische Infrarotspektroskopie von Naturstoffen
• Entwicklung einer Selbstkorrelationskorrektur in der Hybriddichtefunktionaltheorie
• Automatische Benchmark-Tests verschiedener quantenchemischer Programmpakete

• Komplex-skalierte Quantenchemie
• Beschreibung von intermolekularem Ladungstransfer mit Subsystem-DFT
• Quantenchemische Berechnungen der Röntgenemissionsspektren von Aminosäuren
• Investigation of the Stereoselectivity and Thermal Stability of Halohydrin Dehalogenase G Mutants with Classical and Quantum Chemical Simulations
• Spin-State Dependence of Exchange-Correlation Holes
• Assignment of Vibrational States in Vibrational Configuration Interaction Calculations Based on Localized Modes
• Moleküldynamik-Simulationen der Orientierung von Farbstoffmolekülen in verstreckten Polymeren
• Combining the Density-Based Many-Body Expansion with Coupled Cluster Methods
• Computational and Spectroscopic Study of Excited States in 1,10-Phenanthroline Derivatives and their Cu(I) Photosensitizers
• Estimating Uncertainties in Thermochemistry with the 1D-Hindered Rotor Model
• 2D-IR Spectroscopy for Proteins from MD Simulations and Quantum-Chemical Calculations
• Time-Resolved Fluorescence Anisotropy Decay of Biomolecules

Theoretical X-Ray Spectrosopy of Iron Complexes

Andrew Atkins (2013)

Online Version

Theoretical Vibrational Spectroscopy with Localized Modes

Pawel Panek (2013)

Insights into the Selective Catalytic Reduction of NOx from Quantum Chemical Calculations and Theoretical X-ray Spectroscopy

Julian Rudolph (2019)

Online Version

Applications of Subsystem-Quantum Chemistry to Materials and Surfaces

Daniel Schmitt-Monreal (2021)

Online Version

Complex Scaling in Quantum Chemistry

Michael Welzel (2022)

Online Version

Systematic subsystem construction for simulations of enzymatic reactions

Felix Brandt (2024)

Online Version

Quantum-chemical calculation of biomolecular two-dimensional infrared spectra

Julia Brüggemann (2025)

Online Version

Energy- and Density-Based Many-Body Expansions for Proteins and Protein–Ligand Interactions

Johannes Vornweg (2025)

Online Version