E-Dissertationen: Search
Now showing items 1-4 of 4
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 ...
Evaluation and Application of Efficient Quantum Chemical Methods for Sophisticated Simulation of Inorganic Molecular Chemistry
(2021-12-16)
This thesis is devoted to the evaluation and application of efficient quantum chemical methods for the simulation of inorganic molecular chemistry. These methods include dispersion corrected density functional theory (DFT-D) ......
Die vorliegende Arbeit beschäftigt sich mit der Evaluation und Anwendung effizienter quantenchemischer Methoden zur Simulation anorganischer Molekülchemie. Zu diesen Methoden zählen dispersionskorrigierte Dichtefunktionaltheorie ......
Die vorliegende Arbeit beschäftigt sich mit der Evaluation und Anwendung effizienter quantenchemischer Methoden zur Simulation anorganischer Molekülchemie. Zu diesen Methoden zählen dispersionskorrigierte Dichtefunktionaltheorie ......
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 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 ...