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The layered FeTe2O5Cl compound was studied by specific-heat, muon-spin relaxation, nuclear magnetic resonance, and dielectric as well as neutron and synchrotron x-ray diffraction measurements, and the results were compared to isostructural FeTe2O5Br. We fi ...
Protein X-ray structures with non-corrin cobalt(II)-containing sites, either natural or substituting another native ion, were downloaded from the Protein Data Bank and explored to (i) describe which amino acids are involved in their first ligand shells and ...
The multicenter bonding pattern of the intriguing hexa-, hepta-, and octacoordinate boron wheel series (e.g., CB62-, CB7-, B-8(2-), and SiB8 as well as the experimentally detected CB7-, isomer) is revised using the block-localized wave function analyzed by ...
This thesis introduces original formalisms to achieve an accurate description of dispersion interactions within the framework of density functional theory. The presented research focuses on two specific objectives related to density functional approximatio ...
We carried out ac magnetic susceptibility measurements and muon spin relaxation spectroscopy on the cubic double perovskite Ba2YMoO 6, down to 50 mK. Below ∼1 K the muon relaxation is typical of a magnetic insulator with a spin-liquid type ground state, i. ...
Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2013
Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed calculations on the h ...
We carried out ac magnetic susceptibility measurements and muon spin relaxation spectroscopy on the cubic double perovskite Ba2YMoO6, down to 50 mK. Below similar to 1 K the muon relaxation is typical of a magnetic insulator with a spin-liquid type ground ...
Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2013
The kinetics and oxidation products (OPs) of tramadol (TRA), an opioid, were investigated for its oxidation with ferrate (Fe(VI)) and ozone (O-3). The kinetics could be explained by the speciation of the tertiary amine moiety of TRA, with apparent second-o ...
The kinetics and mechanism of substitution reactions of novel monofunctional Pt(tpdm)Cl and Pd(tpdm)Cl complexes (where tpdm = tripyridinedimethane) and their aqua analogues with thiourea (tu), L-methionine (L-met), glutathione (GSH), and guanosi ...
Density functional theory-based calculations of the (10,0) zigzag single-walled carbon nanotube with hydrogen chemisorbed exohedrally show that electron pairing and strain minimization lead hydrogen atoms to cluster and preferentially sit in axial configur ...
