Force field representation of the UO2+2 cation from free energy MD simulations in water. Tests on its 18-crown-6 and NO-3 adducts, and on its calix[6]arene6- and CMPO complexes

Journal of Molecular Structure: THEOCHEM

Volumn 366, Issue 1-2, 1996, Pages 55-63

  Guilbaud, P ^a   Wipff, G ^a  

^a UNIVERSITÉ LOUIS PASTEUR   (France)

Author keywords

Actinide; Free energy calculation; Ion pair; Molecular dynamics; Solvation; Uranyle

Indexed keywords

EID: 0002098228     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(96)04496-X     Document Type: Article

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