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A variational formulation of the polarizable continuum model
International audience -
Utilising the solvation properties of ionic liquids in the size-controlled sy...
Imidazolium based ionic liquids (ILs) consist of a continuous 3-D network of ionic channels, coexisting with non polar domains created by the grouping of lipophilic... -
Activity Coefficients at Infinite Dilution of Organic Compounds in Four New I...
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Snowballs, quantum solvation and coordination: lead ions inside small helium ...
International audience -
Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valenc...
The 4f electrons of lanthanides, because of their strong localization in the region around the nucleus, are traditionally included in a pseudopotential core. This... -
Influence of solvation on the structural and capacitive properties of electri...
International audience -
Modeling ion adsorption in carbon nanopores
The capacitance increase observed in nanoporous carbons opens the door for new optimisations of supercapacitors. The purpose of this work is to understand the... -
Supercritical solvation of precious metals: a molecular simulation study.
Despite the vast economic interest it attracts, precious metal transport through hydrothermal fluids is still not well understood, and crucially depends on the species... -
Influence of the ion-solvent interactions on ionic transport through ion-exch...
International audience
