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