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The LCPQ is based at the University of Toulouse. The research at LCPQ covers a large variety of topics dedicated to Theoretical-mostly Quantum- Chemistry and Theoretical Molecular Physics. The LCPQ is member of IRSAMC (The Institute of Research on Complex Atomic and Molecular Systems).

Before 2007 => Look at The Quantum Physics Laboratory HAL-LPQ.

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[hal-02975464] Crystal Structure and Magnetic Properties of Peacock-Weakley Type Polyoxometalates Na 9 [Ln(W 5 O 18 ) 2 ] (Ln = Tm, Yb): Rare Example of Tm(III) SMM

 (23/10/2020)  
We report Peacock-Weakley complexes, Na 9 [Ln(W 5 O 18) 2 ]·35H 2 O, formed with Tm(III), 1, and Yb(III), 2. Their syntheses, physico-chemical characterizations, crystal structures, and magnetic properties are described. Ab initio calculations are also reported. These polyoxometalate (POM) complexes were obtained using original synthetic conditions where acidification was performed with a stoichiometric amount of nitric acid to an acidity of Z = ν(H +)/ν(WO 4 2-) = 8/10 = 0.80. Both the Tm(III) and Yb(III) derivatives were found to exhibit field-induced slow relaxation of their magnetization likely controlled by Raman and Orbach relaxation processes. 1 is a rare example of a Tm(III)-based single-molecule magnet (SMM) and is a consequence of the oblate tetragonal anti-prismatic symmetry of the coordination sphere.

[hal-02534402] Recent progress in ligand photorelease reaction mechanisms: Theoretical insights focusing on Ru(II) 3MC states

 (21/10/2020)  

[hal-02971214] Theoretical study of the full photosolvolysis mechanism of [Ru(bpy)3]2+ : providing a general mechanistic road map for the photochemistry of [Ru(N^N)3]2+-type complexes towards both cis and trans photoproducts

 (20/10/2020)  

[hal-02907956] Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation

 (22/10/2020)  

[hal-02922278] Note: The performance of CIPSI on the ground state electronic energy of benzene

 (16/10/2020)