Matches in UGent Biblio for { <https://biblio.ugent.be/publication/1191997#aggregation> ?p ?o. }
Showing items 1 to 38 of
38
with 100 items per page.
- aggregation classification "A1".
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2011".
- aggregation format "application/pdf".
- aggregation hasFormat 1191997.bibtex.
- aggregation hasFormat 1191997.csv.
- aggregation hasFormat 1191997.dc.
- aggregation hasFormat 1191997.didl.
- aggregation hasFormat 1191997.doc.
- aggregation hasFormat 1191997.json.
- aggregation hasFormat 1191997.mets.
- aggregation hasFormat 1191997.mods.
- aggregation hasFormat 1191997.rdf.
- aggregation hasFormat 1191997.ris.
- aggregation hasFormat 1191997.txt.
- aggregation hasFormat 1191997.xls.
- aggregation hasFormat 1191997.yaml.
- aggregation isPartOf urn:issn:1089-5639.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Science General".
- aggregation title "Assessment of periodic and cluster-in-vacuo models for first principles calculation of EPR parameters of paramagnetic defects in crystals: Rh2+ defects in NaCl as case study".
- aggregation abstract "In order to find a reliable and efficient calculation scheme for electron paramagnetic resonance (EPR) spectroscopic parameters for transition metal complexes in ionic solids from first principles, periodic and finite cluster-in-vacuo density functional theory (DFT) simulations are performed for g tensors, ligand hyperfine tensors (A), and quadrupole tensors (Q) for Rh2+-related centers in NaCl. EPR experiments on NaCl:Rh single crystals identified three Rh2+ monomer centers, only differing in the number of charge compensating vacancies in their local environment, and one dimer center. Periodic and cluster calculations, both based on periodically optimized structures, are able to reproduce experimentally observed trends in the ligand A and Q tensors and render very satisfactory numerical agreement with experiment. Taking also computation time into account as a criterion, a full periodic approach emerges as most appropriate for these parameters. The g tensor calculations, on the other hand, prove to be insufficiently accurate for model assessment. The calculations also reveal parameters of the complexes which are not directly accessible through experiments, in particular related to their geometry.".
- aggregation authorList BK935483.
- aggregation endPage "1733".
- aggregation issue "9".
- aggregation startPage "1721".
- aggregation volume "115".
- aggregation aggregates 4134124.
- aggregation isDescribedBy 1191997.
- aggregation similarTo jp109517g.
- aggregation similarTo LU-1191997.