Fakultät für Chemie (inkl. GAUSS)
Recent Submissions
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Potassium Channel Simulation with Force Field Development and Enhanced Sampling
(2026-01-22)Potassium (K+) channels are a type of membrane protein that selectively permeates K+ ions. They play important roles in several biological processes, including regulating membrane potential, neuronal excitability, and ... -
3d Transition Metal-Catalyzed C–H Activation for Late-Stage Functionalization
(2026-01-22)Transition metal-catalyzed direct C–H activation has become a versatile platform for highly efficient and selective molecular transformations. Specifically, 3d transition metal catalysts, which are more earth-abundant and ... -
Unraveling ezrin's binding to PtdIns[4,5]P2 and F-actin in biomimetic systems
(2026-01-22)To fulfil manifold life-sustaining functions such as cell motility, maintenance of cell shape, and cell division, a thin layer of filamentous actin together with regulatory proteins beneath the plasma membrane is ... -
Development of Low-Order Scaling Multicomponent Methods
(2026-01-16)This work targets the development and application of low-order scaling multicomponent methods for efficient simulation of nuclear quantum effects (NQE) within complex systems. The awareness of NQEs is increasingly growing ... -
A robust, automated nudged elastic band method in internal coordinates
(2025-12-18)In this work, a robust and reliable implementation of the Nudged Elastic Band (NEB) method is developed and tested. It is a method for finding reaction paths and TS, which can be used to theoretically compute reaction ... -
Photochemical Dinitrogen Activation and Functionalization
(2025-12-17)Photochemistry has emerged as a powerful tool for enabling challenging chemical transformations. In this thesis, light-driven strategies are explored for the conversion of dinitrogen into nitrogenous products beyond ... -
Selectivity Control in Ruthenium- and Cobalt-Catalysed C–H Activation of Pharmaceuticals
(2025-12-17)The construction of C–C bonds is of great significance because C–C bonds are the fundamental linkages and the backbones of pharmaceuticals, agrochemicals, natural products and various materials. Consequently, the chemistry ... -
β-Hydrogen Eliminations from Organoaluminates and -Cuprates in the Gas Phase
(2025-12-10)The β-hydride elimination is a fundamental process in many organometallic reaction mechanisms and decomposition pathways. This thesis investigates the β-hydride elimination of alkyl organoaluminates and alkyl organocuprates ... -
OH NO! - Investigating the microsolvation of aminoxyl radicals via FTIR spectroscopy
(2025-12-02)This work investigates complexes of stable organic radicals with halogenated alcohols using FTIR jet spectroscopy combined with quantum chemical calculations. Due to the formation of a hydrogen bond, the OH stretching ... -
Development of ¹⁹F and ³¹P Dynamic Nuclear Polarization in the Liquid State
(2025-12-02)Within the last decades, nuclear magnetic resonance (NMR) spectroscopy in the liquid state has become one of the most powerful techniques allowing for the analysis of structures and dynamics of chemical systems at atomic ... -
Bis(amidophenolate)-supported Pnictogen Complexes: Redox Activity, Cooperativity and Electromerism
(2025-11-26)This thesis describes the synthesis, characterization and reactivity of pnictogen compounds derived from the tetradentate, redox-active bis(amidophenolate) ligand, N,N′-bis(3,5-di-tert-butyl-2-phenoxy)-1,2-phenylenediamide. ... -
Site-Selective C–H Activation for Small Molecules and π-Conjugated Polymers
(2025-11-19)The selective installation of organic fragments onto aromatic scaffolds remains a central challenge in organic synthesis. Due to growing concerns over resource depletion and environmental impact, chemists are increasingly ... -
Enantioselective C–H Activations via Cobalt-/Nickel- Electrocatalysis and Iron-Catalyzed C–H Alkylations
(2025-11-12)During the past decade, catalytic C–H activation strategies with transition metal catalysts have been established. However, achieving more sustainable enantioselective transformations with cost-effective base metal catalysts ... -
Investigation of Surface Dynamics on Oxidized Metal Surfaces Using Ion Imaging Techniques
(2025-11-12)Heterogeneous catalysis plays a pivotal role in modern life, with applications ranging from the Haber-Bosch process over ethylene epoxidation to exhaust conversion in modern three-way catalysts in automobiles. While these ... -
Application of Machine Learning Techniques to the N-particle Expansion
(2025-10-08)This thesis explores the use of computational methods in quantum chemistry, focusing on the challenge of accurately computing full configuration interaction (FCI) energies. While FCI represents the exact solution to the ... -
Interfacial Protons vs. Bulk Protons: How Proton Localization Alters ATP Synthase Activity
(2025-09-22)This dissertation investigates proton transfer processes at biological membranes, focusing on the role of FOF1 ATP synthase as a proton consumer. ATP synthase plays a central role in cellular energy conversion by utilizing ... -
Transferable Building Blocks for Rapid & Accurate Prediction of Proteins and Molecular Crystals Optoelectronic Properties
(2025-09-19)Electrostatic properties such as dipole moments, polarizability, and refractive index are essential for understanding molecular interactions, stability, and reactivity, particularly in proteins. These properties influence ... -
Predictive in silico models for competing reaction mechanisms
(2025-09-08)Reactivity is one of the most fundamental concepts in chemistry, determining if a chemical transformation is taking place, its elementary steps and how fast it is. Due to the exponential dependence of the rate constant on ... -
Molecular Zinc(II) Complexes for the CO₂/epoxide Copolymerisation
(2025-09-03)In this thesis, series of novel {ONO}-pincer zinc(II) complexes were synthesized and evaluated as catalysts for the copolymerization of CO₂ and cyclohexene oxide (CHO) under both high (50 bar) and ambient (1 bar) CO₂ ... -
Magnetic Properties and Electron Transfer Coupled Spin Transitions of Molecular Prussian Blue Analogues
(2025-08-29)Prussian Blue, discovered in the early 18th century, is renowned for its intense blue color arising from metal-to-metal charge transfer. Replacing one of the Fe centers with other transition metals produces Prussian Blue ...