Extension of computational chemistry to the study of lanthanide(III) ions in aqueous solution: implementation and validation of a continuum solvent approach
Article Abstract:
A set of atomic radii used for the construction of solute cavities in the framework of the polarizable continuum model (PCM) is extended and validated with the aim of supporting the investigation of lanthanide(III) complexes on aqueous solution. It is shown that the energetic properties of the systems in aqueous solution can be effectively calculated by using the structures optimized in vacuo.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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Effect of structure and thermodynamic stability on the response of lanthanide stannate pyrochlores to ion beam irradiation
Article Abstract:
A new data for the radiation response to 1 MeV Kr(super 2+) ion irradiation and the energetics of formation of lanthanide stannate pyrochlores Ln2Sn2O7 is discussed. The results give insight into the relation of chemical composition to structural variations, enthalpies of formation and the radiation response, the critical temperature for amorphization of the pyrochlore compositions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Quantification of chemical pressure in doped nanostructured zirconia ceramics
Article Abstract:
An investigation on the influence of the substitution of Zr(super 4+) by oversized rare-earth R (super 3+) (R congruent to Sc, Yb, Y, Gd, Sm) was carried out in nanocrystalline tetragonal R(sub 2)O(sub 3)-doped zirconia (ZrO2) ceramics. Quantification of internal pressure was performed from frequency shifts of Raman spectra and from compressibility data from XRD.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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