Comparative study on structures and energetics of NO(sub x), SO(sub x), and CO(sub x) adsorption on alkaline-earth-metal oxides

Article Abstract:

Embedded cluster models of the (001) terrace site are used to determine adsorption structures and energetics for NO(sub x) (NO2, NO3), SO(sub x)(SO2, So3), as well as for CO2 on the entire sequence (MgO-BaO) of alkaline-earth-metal oxides. Several different bonding modes and structures are found, which differ in terms of degree of charge transfer from the substrate and how the resulting charge deficiency in the substrate is distributed among the surface ions.

Methods, Adsorption, Alkaline earth metal compounds

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Effect of a charge-transfer interaction on the catalytic activity of acyl-CoA dehydrogenase: A theoretical study of the role of oxidized flavin

Article Abstract:

Model systems for the reactant complex of tricyclic or bicyclic models of FAD (Fl (sub OX)) with the thioenolate portion of acyl-CoA are investigated to study the role of charge transfer (CT) interactions in the catalytic activity of acyl-CoA dehydrogenase. Analysis of the charge distribution in thioenolate/Fl (sub OX) complexes indicates significant charge transfer to flavin (about 0.7 e).

Structure, Fatty acid desaturases

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Spectroscopic characteristics of triply vibrationally enhanced four-wave mixing spectroscopy

Article Abstract:

Triply vibrationally enhanced (TRIVE) four-wave mixing is a fully resonant, frequency domain spectroscopy that is capable of coherent multidimensional vibrational spectroscopy. It is experimentally shown that selection of the output frequency in two-color TRIVE methods constraints the selection rules that control the relative transition probabilities of their four transitions.

Vibrational spectra

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