Browsing by Subject "ab initio calculation"

Now showing items 1-5 of 5

    • Article  

      Electronic structure of K 2Bi 8Se 13 

      Bilc, D. I.; Mahanti, S. D.; Kyratsi, Theodora; Chung, D. Y.; Kanatzidis, M. G.; Larson, P. (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 ...
    • Article  

      Investigating the phase-dependent photochemical reaction dynamics of chlorine dioxide using resonance Raman spectroscopy 

      Hayes, Sophia C.; Wallace, P. M.; Bolinger, J. C.; Reid, P. J. (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 ...
    • Article  

      Monomeric compounds containing the cis-[V(=O)(OH)]+ core 

      Tolis, Evangelos I.; Manos, Manolis J.; Tasiopoulos, Anastasios J.; Raptopoulou, Catherine P.; Terzis, Aris; Sigalas, Michael P.; Deligiannakis, Yiannis G.; Kabanos, Themistoklis A. (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
    • Article  

      A new class of ferromagnetically-coupled mixed valence vanadium(IV/V) polyoxometalates 

      Manos, Manolis J.; Tasiopoulos, Anastasios J.; Tolis, Evangelos I.; Lalioti, N.; Woollins, J. D.; Slawin, A. M. Z.; Sigalas, Michael P.; Kabanos, Themistoklis A. (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, ...
    • Article  

      Prediction of blood:air and fat:Air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysis 

      Kramer, C.; Mochalski, Paweł; Unterkofler, K.; Agapiou, Agapios; Ruzsanyi, V.; Liedl, K. R. (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. ...