A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal

Theoretical Chemistry Accounts

Volumn 132, Issue 11, 2013, Pages 1-6

  Brandenburg, Jan Gerit ^a   Grimme, Stefan ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

Crystal structure prediction; Density functional theory; Dispersion corrections; Molecular conformation

Indexed keywords

EID: 84887575129     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-013-1399-8     Document Type: Article

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