Combined ab initio and classical molecular dynamics simulations of alkyl-lithium aggregates in ethereal solutions

Theoretical Chemistry Accounts

Volumn 121, Issue 5-6, 2008, Pages 321-326

  Khartabil, Hassan K ^a   Martins Costa, Marilia T C ^a   Gros, Philippe C ^a   Fort, Yves ^a   Ruiz López, Manuel F ^a  

^a NANCY UNIVERSITÉ   (France)

Author keywords

Molecular dynamics simulations; Organolithium compounds; QM MM; Solvent effects

Indexed keywords

EID: 56349123035     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-008-0471-2     Document Type: Article

References (29)

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