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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 ...
Response properties of open shell molecules and their application in studies of electron paramagnetic resonance parameters
(2023-11-20)
The synergy of experimental and theoretical investigations is highly powerful and is therefore utilized to gain a deeper understanding of (bio)chemical processes. Especially, molecular spectroscopy provides detailed ...
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 ...
Internally Contracted Multireference Coupled-Cluster Theories With Automated Code Generation
(2023-05-22)
Developing a coupled-cluster theory based on a multiconfigurational reference wave function still is one of the most challenging problems in quantum chemistry, both from a theoretical and implementational perspective. ...
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 ......
Katalytische Aktivität ternärer Übergangsmetalloxide
(2023-12-18)
In dieser Arbeit wurden mittels quantenchemischer Methoden ternäre Übergangsmetalloxide, MxTi1–xO2 und ZnFe2O4, auf ihre Eignung als Katalysatoren für die Wasserspaltung ......
Catalytic Activity of Ternary Transition Metal Oxides
In this work, ternary transition metal oxides, MxTi1–xO2 and ZnFe2O4, were investigated ......
Catalytic Activity of Ternary Transition Metal Oxides
In this work, ternary transition metal oxides, MxTi1–xO2 and ZnFe2O4, were investigated ......
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 ...