Browsing by Subject "ab initio calculation"
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Article
Electronic structure of K 2Bi 8Se 13
(2005)K 2Bi 8Se 13 belongs to a class of complex chalcogenides that shows potential for superior thermoelectric performance. This compound forms in two distinct phases, α and β. The β phase, which has several sites with mixed ...
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Article
Investigating the phase-dependent photochemical reaction dynamics of chlorine dioxide using resonance Raman spectroscopy
(2002)Recent progress in understanding the phase-dependent reactivity demonstrated by halooxides is outlined. Specifically, resonance Raman intensity analysis (RRIA) and time-resolved resonance Raman (TRRR) studies of chlorine ...
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Article
Monomeric compounds containing the cis-[V(=O)(OH)]+ core
(2002)HYSCORE with a vanadium core: Examples of monomeric metal compounds containing the cis-[M(=O)(OH)]n+ unit, namely the VIVO2+ complexes [VIVO(OH)(bipy)2]BF4 (1
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A new class of ferromagnetically-coupled mixed valence vanadium(IV/V) polyoxometalates
(2003)Reaction of [VVIOCl2(thf)2] with a bidentate nitrogen-donor ligand (L: phen = 1,10-phenanthroline, 5-mephen = 5-methyl-1,10-phenanthroline, bipy = 2,2′-bipyridine, 5,5′-me2bipy = 5,5′-dimethyl-2,2′-bipy) in methyl alcohol, ...
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Article
Prediction of blood:air and fat:Air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysis
(2016)In this article, a database of blood:air and fat:air partition coefficients (λ b:a and λ f:a) is reported for estimating 1678 volatile organic compounds recently reported to appear in the volatilome of the healthy human. ...