E-Dissertationen: Search
Now showing items 1-4 of 4
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 ...
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 ......
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 ...
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 ......