Abstract:
:The hydration free energies, structures, and dynamics of open- and closed-shell trivalent lanthanide and actinide metal cations are studied using molecular dynamics simulations (MD) based on a polarizable force field. Parameters for the metal cations are derived from an ab initio bottom-up strategy. MD simulations of six cations solvated in bulk water are subsequently performed with the AMOEBA polarizable force field. The calculated first-and second shell hydration numbers, water residence times, and free energies of hydration are consistent with experimental/theoretical values leading to a predictive modeling of f-elements compounds.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Marjolin A,Gourlaouen C,Clavaguéra C,Ren PY,Piquemal JP,Dognon JPdoi
10.1007/s00894-014-2471-6subject
Has Abstractpub_date
2014-10-01 00:00:00pages
2471issue
10eissn
1610-2940issn
0948-5023journal_volume
20pub_type
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