E-Dissertationen: Suche
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Computation of Electronic Excitation Spectra of Large Biomolecular Systems
(2020-11-30)
This thesis presents the theoretical investigation of electronic excitation spectra and nonlinear responses of large biomolecular systems (e.g., proteins or deoxyribonucleic acid fragments), with a particular focus on the ...
Novel Methods for Molecular and Ionic Liquids: From Fundamentals to Applications as Electrolytes
(2021-09-13)
The trend towards sustainable technologies and processes requires the development of suitable solvents and electrolytes. In this regard, next to traditional molecular solvents, ionic liquids (ILs) are regarded as promising ...
Zeitaufgelöste Femtosekunden-Infrarotspektroskopie an einem Ferracyclobutadien zur Aufklärung des ultraschnellen photoinduzierten Ligandenaustauschs
(2017-04-19)
Diese Arbeit hat es sich zum Ziel gesetzt, die ultraschnellen Primärprozesse nach der optischen Anregung des Tricarbonyl-Ferracyclobutadien-Komplexes [Fe{κ2-C3(NEt2)3}(CO) ...
From Density Functional Theory to Tight Binding: Development of Robust and Efficient Quantum Chemistry Methods
(2022-12-07)
The main topics of this thesis are efficient quantum chemical methods, their development, and the verification using existing and newly devised benchmark sets. The spectrum of quantum chemical methods discussed here includes ...
Quantenchemische Untersuchung von Katalysator-Trägermaterialien
(2023-07-24)
Die vorliegende Arbeit beschreibt die Entwicklung und Anwendung quantenchemischer Methoden zur Untersuchung von Katalysator-Trägermaterialien für die saure Sauerstoff-Entwicklungs-Reaktion (OER). Im Rahmen einer nachhaltigen ...
Computational Modeling of Complex Chemical Transformations in Homogeneous Catalysis
(2023-09-18)
Catalysis is involved in most manufactured products and hence it is highly important for supplying the society with energy, food, pharmaceuticals and other goods. In recent years, increasing attention has been paid to the ......
Computational Electrochemistry of 3d Transition Metal Complexes
(2024-02-05)
The topic of this thesis is the computational quantum chemical (QC) description of homogeneous first-row (3d) transition metal (TM) electrocatalysis. This branch of chemistry holds great potential for employing Earth-abundant ...
Theoretical Studies of Nuclear Magnetic Resonance Chemical Shifts
(2024-05-21)
Nuclear magnetic resonance (NMR) spectroscopy is among the most important analytical methods for the determination of the chemical structure of matter. Its versatile applicability leads to the necessity of reliable ...
Investigation and Development of Quantum Chemical Solvation Models
(2024-07-24)
The main topic of this thesis is the investigation and development of quantum chemical solvation models. In combination with modern quantum chemical methods, these models can predict various molecular properties for complex ...
