Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: From gas-phase energetics to hydration free energies

Theoretical Chemistry Accounts

Volumn 131, Issue 4, 2012, Pages 1-14

  Marjolin, Aude ^a,b   Gourlaouen, Christophe ^a   Clavaguéra, Carine ^c   Ren, Pengyu Y ^d   Wu, Johnny C ^d   Gresh, Nohad ^e   Dognon, Jean Pierre ^a   Piquemal, Jean Philip ^b  

^a CEA Saclay   (France)

^b SORBONNE UNIVERSITÉ   (France)

^c LABORATOIRE HÉTÉROÉLÉMENTS ET COORDINATION   (France)

^d The University of Texas at Austin   (United States)

^e UNIVERSITÉ PARIS DESCARTES   (France)

Author keywords

Actinides; Charge transfer; Energy decomposition analysis; Hydration free energy; Lanthanides; Polarizable force field

Indexed keywords

EID: 84860343588     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-012-1198-7     Document Type: Article

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