Rémi Maurice

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The metal-organic framework Fe2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate), often referred to as Fe-MOF-74, possesses many interesting properties such as a high selectivity in olefin/paraffin separations. This compound contains open-shell Fe(II) ions with open coordination sites which may have large single-ion magnetic anisotropies, as well(More)
The main-group 6p elements did not receive much attention in the development of recent density functionals. In many cases it is still difficult to choose among the modern ones a relevant functional for various applications. Here, we illustrate the case of astatine species (At, Z = 85) and we report the first, and quite complete, benchmark study on several(More)
A systematic study has been undertaken to determine how local distortions affect the overall (molecular) magnetic anisotropies in binuclear complexes. For this purpose we have applied a series of distortions to two binuclear Ni(II) model complexes and extracted the magnetic anisotropy parameters of multispin and giant-spin model Hamiltonians. Furthermore,(More)
The synthesis of a new Ni(II)-Y(III) binuclear complex with a marked elongation axis in the first coordination sphere of the Ni(II) ion is presented. Its zero-field splitting (ZFS) is studied by means of magnetic data and state-of-the-art ab initio calculations. A good agreement between the experimental and theoretical ZFS parameter values is encountered,(More)
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