Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113192
Abstract: Abstract The site of the greatest electronic density of the highest-occupied molecular orbital (HOMO) is often taken to be the location of the most energetic electrons in a molecule, and thus the most likely site… read more here.
Keywords: energetic electrons; ionization energy; local ionization; average local ... See more keywords
Average and Local Crystal Structure of β-Er:Yb:NaYF4 Upconverting Nanocrystals Probed by X-ray Total Scattering
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DOI: 10.1021/acs.chemmater.7b01495
Abstract: The average and local structures of ∼22 nm β-Er:Yb:NaYF4 upconverting nanocrystals were probed using a dual-space approach combining Rietveld and pair distribution function analysis of X-ray total scattering. Comparison of the fits provided by the… read more here.
Keywords: total scattering; ray total; nanocrystals probed; average local ... See more keywords
The influence of the Li+ addition rate during the hydrothermal synthesis of LiFePO4 on the average and local structure.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d2dt01752k
Abstract: A hydrothermal method was used to synthesize LiFePO4 to explore the effect of the rate of addition of the Li+ precursor to a mixture of the Fe2+ and PO43- precursors. Both the average and local… read more here.
Keywords: addition; spectroscopy; rate; local structure ... See more keywords
Structural Study of Nano-Sized Gahnite (ZnAl2O4): From the Average to the Local Scale
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DOI: 10.3390/nano10050824
Abstract: Spinel gahnite (ZnAl2O4) has been obtained through a hydrothermal synthesis method with a grain size of about 2 nm. The sample was calcined for a few hours at two different temperatures (800 and 900 °C)… read more here.
Keywords: structural study; average local; grain size; grain ... See more keywords