The Faculty of Mathematics and Natural Sciences: Search
Now showing items 1-5 of 5
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 ...
Physicochemical Analysis of Bacterial and Firefly Bioluminescence
(2013-10-17)
The light emitting reaction of bioluminescence is one of the most visible processes in nature. The present work provides new significant information about the bioluminescent reaction in bacteria. A radical intermediate ...
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) ......
Localization of Paramagnetic Metal Ions in Biomolecules ny means of Electron Paramagnetic Resonance
(2017-03-23)
Localization of metal ion binding sites in biomolecules is an important objective in structural biology. Experimental methods that are commonly used to determine the location of metal ions, such as X-ray crystallography ...
EPR distance measurements using triaryl methyl radicals and EPR investigation of electron transfer processes in organic radicals
(2018-04-17)
EPR is a valuable tool for the investigation of biological structures. Most EPR-based distance measurements rely on the site directed spin labeling of the investigated biomolecule, since most biomolecular structures do not ...