Automated determination of chemical functionalisation addition routes based on magnetic susceptibility and nucleus independent chemical shifts

Computer Physics Communications

Volumn 179, Issue 1-3, 2008, Pages 165-170

  Van Lier, G ^a   Ewels, C P ^b   Geerlings, P ^a  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^b INSTITUT DES MATÉRIAUX JEAN ROUXEL   (France)

Author keywords

Aromaticity; Chemical addition; Fullerenes; Functionalisation; NICS

Indexed keywords

CHEMICAL SHIFT; ISOMERS; MAGNETIC SUSCEPTIBILITY; THERMODYNAMICS;

GLOBAL AROMATICITY; META-CODE SACHA; NUCLEUS INDEPENDENT CHEMICAL SHIFTS (NICS);

QUANTUM CHEMISTRY;

EID: 44649094693     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2008.01.030     Document Type: Article

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