E-Dissertationen: Suche
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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 ......
Development of Efficient and Accurate Approximations to Single Reference Correlation Methods using Pair Natural Orbitals
(2012-09-14)
Computational chemistry greatly enhances the scientific analysis of experiments and can predict quantities that are experimentally not accessible. However, there is still no approximate method available that is both efficient ...
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 ......
Elektronenstruktur von Molekülkristallen: Anwendung quantenchemischer Methoden und Entwicklung neuer Modelle
(2013-10-30)
Im Rahmen dieser Arbeit wurden bewährte periodische und moderne Multireferenz- Methoden zur Beschreibung der Elektronenstruktur von Molekülkristallen angewendet sowie ein alternativer Ansatz, das ab initio zyklische ......
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 ......
Evaluation and Development of Quantum Chemical Methodologies for Noncovalent Interactions and Supramolecular Thermochemistry
(2016-02-24)
This thesis focuses on the application and development of electronic structure methods for noncovalent interactions in general and the evaluation of multilevel methodologies for an accurate description of supramolecular ...
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 ......
Quantum Chemical Calculation of Electron Ionization Mass Spectra
(2018-03-06)
This thesis reports the computation of electron ionization (EI) mass spectra using a method that combines statistical theory and molecular dynamics. Due to the complexity of the unimolecular reaction space, not all competing ......
