Odd-electron molecular theory of graphene hydrogenation

Journal of Molecular Modeling

Volumn 18, Issue 8, 2012, Pages 3751-3768

  Sheka, Elena F ^a   Popova, Nadezhda A ^a  

^a PEOPLES FRIENDSHIP UNIVERSITY OF RUSSIA   (Russian Federation)

Author keywords

Atom chemical susceptibility; Cyclohexane; Graphane; Graphene; Hydrogenation; Isomers; Quantum chemistry; Unrestricted broken symmetry approach

Indexed keywords

CARBON; GRAPHENE; HYDROGEN;

ADSORPTION; ARTICLE; DENSITY FUNCTIONAL THEORY; HYDROGEN BOND; HYDROGENATION; PRIORITY JOURNAL; QUANTUM CHEMISTRY;

ALGORITHMS; COMPUTER SIMULATION; CYCLOHEXANES; FREE RADICALS; GRAPHITE; HYDROGENATION; ISOMERISM; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; THERMODYNAMICS;

EID: 84864681515     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1356-9     Document Type: Article

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