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This thesis describes the application of the quantum mechanics/molecular mechanics (QM/MM) Car-Parrinello methodology to two systems of high biological interest: (a) The potassium channel KcsA from Streptomyces lividans and (b) The DNA repair enzyme EndoIV ...
Using a first-principles approach, we investigate the origin of the fine structure in Si 2p photoelectron spectra at the Si(100)-(2x1) surface and at the Si(100)-SiO2 interface. Calculated and measured shifts show very good agreement for both systems. By u ...
Basic thermodynamic considerations are used to rationalize the formation of thermotropic mesophases incorporating aromatic ligands for trivalent lanthanide metal ions (Ln). Standard flat and bent molecular interfaces, separating the central binding unit fr ...
Tungsten-iron alloy was produced by electrodeposition. The electrodeposited alloy (15 at.% W) possesses a two-phase composite microstructure, containing a nanocrystalline phase of distorted BCC structure with a grain size between 50 to 150 nm and an amorph ...
Ruthenium-based anticancer chemotherapies are making significant advances in clinical trials. Until recently, the focus has been on coordination complexes, and mechanisms such as "activation by reduction" and "transferrin-targeted delivery" have been propo ...
The ligand shell that coats, protects, and imparts a large number of properties to gold nanoparticles is a 2-D self-assembled monolayer wrapped around a 3-D metallic core. Here we present a study of the molecular packing of ligand shells on gold nanopartic ...
The incommensurate palmierite-like structure of beta-K5Yb(MoO4)(4), potassium ytterbium tetramolydate, has been refined in the (3 + 1)- dimensional monoclinic superspace group X2/m(0 rho 0) 00, with X = [0 0 0 0; 1/2 1/2 0 0; 0 0 1/2 1/2; 1/2 1/2 1/2 1/2] ...
The hexadentate bispidine-based ligand 2,4-bis(2-pyridyl)-3,7-bis(2-methylenepyridine)-3,7-diazabicyclo[3.3.1]nonane-9-on-1,5-bis(carbonic acid methyl ester), L-6m, with four pyridine and two tertiary amine donors, based on a very rigid diazaadamantane-der ...
This thesis is concerned with supramolecular architectures assembled at metal surfaces. The investigations pursued two objectives. On the one hand, the focus was placed on the fabrication of low-dimensional surface-supported network structures by applying ...