E-Dissertationen: Search
Now showing items 1-10 of 11
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 ......
Adsorption and Selective Hydrogenation of α, β-unsaturated Aldehydes on Pt(111) and Pt-Sn Model Catalysts
(2007)
Studies of complex interacting systems such as the adsorption of α , β-unsaturated aldehydes on model catalyst surfaces are a present day challenge. Although numerous studies have been published on the catalytical properties ...
The electronic and geometric structure of [NiFe] hydrogenases studied by theoretical spectroscopy
(2013-05-07)
[NiFe] hydrogenases catalyze the reversible oxidative cleavage of molecular hydrogen at high rates. In the present study, DFT was employed to investigate the geometric and electronic structure of various redox-states of ...
Selected Aspects of Enzymatic Catalytic Activity Studied by Theoretical Methods and Implementation of the Analytic Second Derivatives of Hartree-Fock and Hybrid Density Functional Energies
(2014-03-14)
This thesis deals with application of modern theoretical methods for studying enzymatic reactivity as well as with the efficient implementation of second analytical energy derivatives on the self-consistent field (SCF) ......
Surface bonding of a functionalized aromatic molecule: Adsorption configurations of PTCDA on coinage metal surfaces
(2015-12-22)
The present work aims at establishing a comprehensive model for the bonding mechanism for the adsorption of the organic prototype molecule 3,4,9,10-perylenetetracarboxylic 3,4:9,10-dianhydride (PTCDA) on coinage metal ...
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 ......
Optische Eigenschaften und Oberflächenreaktivität von Chalkopyrit
(2020-01-20)
In dieser Arbeit wurden die optischen Eigenschaften und die Oberflächenreaktivität von Chalkopyrit theoretisch auf der Grundlage akkurater quantenchemischer Methoden behandelt. Die hydro-metallurgische Kupfergewinnung ist ...
Transporteigenschaften und Reaktivität von Bor-hydrid-hydrat-oxidsodalithen
(2018-07-13)
In dieser Arbeit wurden Borsodalithe bezüglich ihrer Eignung als Wasserstoffspeicher und BH$_4^-$-haltige Salze in Kooperation mit der experimentellen Arbeitsgruppe textit{Rüscher} quantenchemisch mit periodischen ...
Nonmetal coordination chemistry: P-adducts of electrophilic, terminal phosphinidene complexes
(2023-12-13)
This PhD thesis focused on the synthesis and reactions of neutral, donor-stabilized electrophilic, terminal phosphinidene complexes bearing only π-accepting coligands starting from very strained P-heterocycle complexes or ...
Synthesis, reactions and redox properties of 1,4-dihydro-1,4-diphosphinines and related P/Si- and P/Ge-compounds
(2023-11-16)
This Ph.D. thesis describes the P-centered as well as other heteroatom-centered reactions of mixed-atom heterocyclic compounds.
Initially, the synthesis of the anionic imidazole-2-thione-fused 1,4-dihydro-1,4-diphosphinines ...
Initially, the synthesis of the anionic imidazole-2-thione-fused 1,4-dihydro-1,4-diphosphinines ...
