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Isotropic chemical shifts and quadrupole coupling parameters of Se-77 and Ge-73 nuclei in GeSe2 and GeSe4 glasses are determined through density-functional NMR calculations on amorphous model structures generated by ab initio molecular dynamics. The compar ...
The synthesis, structure, and reactivity of a five-coordinate model complex of [Fe]-hydrogenase are described. The work suggests that the iron center in [Fe]-hydrogenases could be five-coordinate in the resting state. ...
The title compound, (UO2)2Cl2(OH)2(H2O)4, was obtained unintentionally as the product of an attempted reaction between uranium(VI) oxide dihydrate, UO3⋅2H2O, and hydrogen bis(trifluoromethylsulfonyl)imide (HTf2N), in an experiment to obtain ...
Molecular self-assembly at metal surfaces has been recognized as an efficient strategy to create supramolecular nanoarchitectures with promising functionalities. The focus of this thesis lies on the strong electron accepting molecule 7,7,8,8-tetracyanoquin ...
Independent use of both hands is characteristic of human action in daily life. By nature, however, in-phase bimanual movements, for example clapping, are easier to accomplish than anti-phase movements, for example playing the piano. It is commonly agreed t ...
The search for higher spatial resolution and better sensitivity stimulates the development of high-field (3 T) and ultrahigh field (>3 T) MRI scanners. Gadolinium-based MRI contrast agents, commercial ones used in clinics, as well as recently developed mor ...
A facile method to coordinate transition metal complexes (TMCs) on single-walled carbon nanotubes (SWNTs) has been developed. Reaction of Zn(OAc)2 with carboxylic acid functionalized SWNTs (SWNT-COOH) affords SWNT complexes zipped-together' by zinc carboxy ...
The importance of space and place in collaborative practices has been strengthened with the ubiquitous computing paradigm, which aims at the integration of computation in physical objects and places. New location-based applications allow users to know wher ...
Both first-principles molecular dynamics and theoretical X-ray absorption spectroscopy have been used to investigate the aqueous solvation of cations in 0.5 M MgCl(2), CaCl(2), and NaCl solutions. We focus here on the species-specific effects that Mg(2+), ...
The photophysical parameters for the sensitization of metal-centred luminescence are analyzed in two series of complexes with tridentate and hexadentate ligands having NxOy chelating units. In particular, the radiative lifetime tau(rad) is experimentally e ...