Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5396636 | Journal of Electron Spectroscopy and Related Phenomena | 2010 | 8 Pages |
Abstract
Current review covers description of density functional methods of calculation of accurate core-electron binding energy (CEBE) of second and third row atoms; applications of calculated CEBEs and CEBE shifts (ÎCEBEs) in elucidation of topics such as: hydrogen-bonding, peptide bond, polymers, DNA bases, Hammett substituent (Ï) constants, inductive and resonance effects, quantitative structure activity relationship (QSAR), and solid state effect (WD). This review limits itself to works of mainly Chong and his coworkers for the period post-2002. It is not a fully comprehensive account of the current state of the art.
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Authors
Yuji Takahata, Alberto Dos Santos Marques,