The Faculty of Mathematics and Natural Sciences: Search
Now showing items 1-10 of 14
Domain-Based Local Pair Natural Orbital Second-Order Møller-Plesset Perturbation Theory, and the Development of its Analytical Gradient
(2020-08-18)
Dynamic electron correlation methods are known to have a computational cost that scales with a high power of the system size: for example, O(N5) for second-order Møller-Plesset perturbation theory (MP2), and ......
Quantenchemische Untersuchung der elektronischen Eigenschaften von Ferriten
(2021-06-21)
Die vorliegende Arbeit befasst sich mit der theoretischen Untersuchung der optischen und elektronischen Eigenschaften von Spinell-Ferriten MFe2O4 mit M = Mg, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn und ......
Efficient approximations for the ab initio calculation of nuclear magnetic resonance shielding tensors
(2022-02-02)
Nuclear magnetic resonance (NMR) spectroscopy is an essential analytic technique in chemical, pharmaceutical, and biomedical research and materials sciences. The information that NMR provides about the molecular structure ......
Development of New Multistate Multireference Perturbation Theory Methods and Their Application
(2020-07-14)
The present work is concerned with the development and application of two new multistate multireference perturbation theory methods, which can simultaneously provide several states that are allowed to mix under the influence ......
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 ......
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. ...