Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory

Angewandte Chemie - International Edition

Volumn 45, Issue 27, 2006, Pages 4460-4464

  Grimme, Stefan ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

Ab initio calculations; Alkanes; Density functional calculations; Isomerization; Stereoelectronic effects

Indexed keywords

ALKYLATION; ELECTRONS; ISOMERIZATION; ISOMERS; PROBABILITY DENSITY FUNCTION;

AB INITIO CALCULATIONS; DENSITY FUNCTIONAL CALCULATIONS; STEREOELECTRONIC EFFECTS;

PARAFFINS;

EID: 33746307900     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200600448     Document Type: Article

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