Dissecting molecular descriptors into atomic contributions in density functional reactivity theory

Journal of Chemical Physics

Volumn 140, Issue 2, 2014, Pages

  Rong, Chunying ^a   Lu, Tian ^b   Liu, Shubin ^a,c  

^a HUNAN NORMAL UNIVERSITY   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

^c UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL PHENOMENAS; DENSITY FUNCTIONALS; GLOBAL REACTIVITY DESCRIPTORS; HYDROCARBON SYSTEMS; INTEGRATION ALGORITHM; MOLECULAR DESCRIPTORS; REACTIVITY PROPERTIES; STRONG CORRELATION;

CHEMICAL BONDS;

ATOMS;

BENZENE; HYDROCARBON;

ALGORITHM; ARTICLE; CHEMISTRY; ENTROPY; QUANTUM THEORY;

ALGORITHMS; BENZENE; ENTROPY; HYDROCARBONS; QUANTUM THEORY;

EID: 84892594990     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4860969     Document Type: Article

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