Which atomic charges are best adapted to describe polyoxometalates?

International Journal of Quantum Chemistry

Volumn 110, Issue 12, 2010, Pages 2155-2161

  Courcot, Blandine ^a   Bridgeman, Adam J ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

Atomic charges; DFT; Polyoxometalates

Indexed keywords

ABSOLUTE VALUES; ATOMIC CHARGE; CHARGED SPECIES; COORDINATION NUMBER; COULOMB POTENTIAL; DENSITY-FUNCTIONAL METHODS; ELECTROSTATIC PROPERTIES; METAL ATOMS; OXYGEN ATOM; POLYANIONS; POLYOXOMETALATES; QUANTUM THEORY OF ATOMS IN MOLECULES; VORONOI;

DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; OXYGEN; QUANTUM THEORY;

ATOMS;

EID: 77955126268     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22515     Document Type: Article

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