Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methods

Journal of Computational Chemistry

Volumn 28, Issue 10, 2007, Pages 1695-1703

  Larin, A V ^a   Mortier, W J ^b   Vercauteren, D P ^c  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

^b EXXONMOBIL UPSTREAM RESEARCH COMPANY   (United States)

^c UNIVERSITY OF NAMUR   (Belgium)

Author keywords

Aluminophosphate; DFT; Electrostatic potential; Mulliken analysis

Indexed keywords

CARRIER CONCENTRATION; CHEMICAL POTENTIAL; DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; PHOSPHATES;

ALUMINOPHOSPHATE; ELECTROSTATIC POTENTIAL; MULLIKEN ANALYSIS;

MOLECULAR SIEVES;

EID: 34547272484     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20660     Document Type: Article

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