When identical functional groups are not identical: A DFT study of the effects of molecular environment on sulfur K-edge X-ray absorption spectra

Inorganica Chimica Acta

Volumn 361, Issue 4, 2008, Pages 956-964

  Sarangi, Ritimukta ^a   Frank, Patrick ^a,b   Hodgson, Keith O ^a,b   Hedman, Britt ^b  

^a STANFORD UNIVERSITY   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

Bonding; DFT; S K edge; XAS

Indexed keywords

AMIDES; ATOMS; BONDING; CHEMICAL BONDS; CHEMICAL SPECIATION; CYSTINES; OXIDATION; X RAY ABSORPTION;

COMPLEX MATERIALS; ENERGY DIFFERENCES; LINEAR CORRELATION; MOLECULAR ENVIRONMENT; RELATED COMPOUNDS; S K-EDGE; SULFUR SPECIATION; TIME-DEPENDENT DFT;

DENSITY FUNCTIONAL THEORY;

EID: 39149130309     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2007.05.047     Document Type: Article

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