E-Dissertationen: Search
Now showing items 1-5 of 5
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 ......
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 ......
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 ...
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 ......