On the relationship between Mo K-edge energies and DFT computed partial charges

Journal of Physical Chemistry C

Volumn 117, Issue 6, 2013, Pages 2769-2773

  Li, Liwei ^a   Morrill, Michael R ^a   Shou, Heng ^b   Barton, David G ^c   Ferrari, Daniela ^c   Davis, Robert J ^b   Agrawal, Pradeep K ^a   Jones, Christopher W ^a   Sholl, David S ^a  

^a Georgia Institute of Technology   (United States)

^b University of Virginia   (United States)

^c DOW CHEMICAL COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DEGREE OF REDUCTION; DENSE MATERIALS; DENSITY FUNCTIONAL THEORIES (DFT); K-EDGE ENERGY; LINEAR RELATION; OXIDATION STATE; PARTIAL CHARGES; QUANTUM CHEMISTRY CALCULATIONS; X-RAY ABSORPTION NEAR EDGE SPECTROSCOPY; XANES;

MOLYBDENUM; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 84873950568     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp309078a     Document Type: Article

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