The effect of the heteroatom (X=P, As, Si and Ge) on the geometrical and electronic properties of α-Keggin polyoxometalates (M=Mo, W and Nb) – A DFT investigation
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.128159
Abstract: Abstract The α-Keggin polyoxometalates (K-POMs) are an important class of materials that have been envisaged as building blocks of nanostructures and functional materials with potential application in catalysis. They are heteropolyanions with formula [XM12O40]n− consisting… read more here.
Keywords: heteroatom geometrical; geometrical electronic; heteroatom; keggin polyoxometalates ... See more keywords
Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron-Sulfur Proteins Investigated by the Density Functional Theory Approach.
Sign Up to like & getrecommendations! Published in 2023 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c03617
Abstract: The high-potential iron-sulfur protein (HiPIP) is an electron-transporting protein that functions in the photosynthetic electron-transfer system and possesses a cubane-type [4Fe-4S] cluster in the active center. Characterization of the geometrical and electronic structures of the… read more here.
Keywords: electronic structures; geometrical electronic; environment; iron ... See more keywords