Computational strategy for graphene: Insight from odd electrons correlation

International Journal of Quantum Chemistry

Volumn 112, Issue 18, 2012, Pages 3076-3090

  Sheka, Elena F ^a  

^a PEOPLES FRIENDSHIP UNIVERSITY OF RUSSIA   (Russian Federation)

Author keywords

chemical modification; deformation; effectively unpaired electrons; electron correlation; grapheme; magnetic coupling constant; magnetism; odd electrons

Indexed keywords

CARBON SKELETON; COMPUTATIONAL SCHEMES; COMPUTATIONAL STRATEGY; GRAPHEME; HARTREE-FOCK; HARTREE-FOCK THEORY; MAGNETIC COUPLING CONSTANTS; MECHANICAL RESPONSE; MULTI REFERENCE; NANOGRAPHENES; OPEN-SHELL; QUANTITATIVE DESCRIPTION; UNPAIRED ELECTRONS; UNRESTRICTED HARTREE-FOCK;

CHEMICAL MODIFICATION; DEFORMATION; DENSITY FUNCTIONAL THEORY; ELECTRON CORRELATIONS; GRAPHENE; MAGNETIC PROPERTIES; MAGNETISM; MOLECULAR PHYSICS;

ELECTRONS;

EID: 84864444904     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24263     Document Type: Article

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