Role of exchange and correlation in the real external prediction of mutagenicity: Performance of hybrid and meta-hybrid exchange-correlation functionals

RSC Advances

Volumn 5, Issue 37, 2015, Pages 29238-29251

  Reenu, ^a   Vikas, ^a  

^a PANJAB UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC HYDROCARBONS; COMPUTATIONAL CHEMISTRY; ELECTRON CORRELATIONS; ELECTRONIC STRUCTURE; ELECTRONS; MOLECULAR GRAPHICS; MOLECULAR STRUCTURE; POLYCYCLIC AROMATIC HYDROCARBONS; QUANTUM THEORY;

ELECTRONIC INTERACTIONS; EXCHANGE AND CORRELATION; EXCHANGE CORRELATIONS; HARTREE-FOCK METHODS; MOLECULAR DESCRIPTORS; NITRATED POLYCYCLIC AROMATIC HYDROCARBONS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; VALIDATION PARAMETERS;

DENSITY FUNCTIONAL THEORY;

EID: 84926315694     PISSN: None     EISSN: 20462069     Source Type: Journal    
DOI: 10.1039/c4ra14262d     Document Type: Article

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