Accurate core-electron binding energy shifts from density functional theory

Journal of Electron Spectroscopy and Related Phenomena

Volumn 178-179, Issue C, 2010, Pages 80-87

  Takahata, Yuji ^a,b   Marques, Alberto Dos Santos ^a  

^a Amazonas State University   (Brazil)

^b UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

CEBE; Density functional methods; DNA bases; H bond; Hammett constant; QSAR; Solid state effect

Indexed keywords

CEBE; CORE-ELECTRON BINDING ENERGY; DENSITY FUNCTIONAL METHODS; DNA BASIS; HYDROGEN BONDINGS; PEPTIDE BONDS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; RESONANCE EFFECT; STATE EFFECTS; STATE OF THE ART;

BINDING ENERGY; DNA; FUNCTIONAL POLYMERS; GENES; NUCLEAR ENERGY; POTENTIAL ENERGY; SULFUR COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 77951023215     PISSN: 03682048     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.elspec.2009.03.018     Document Type: Review

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