E-Dissertationen: Search
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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) ......