Chimie Théorique Inorganique

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M2 positions available at ITC in 2018

Several subjects are available from molecules to glasses starting February 2018.

CTI takes over J. Phys. Chem. Lett.!

In issue 14 (July 20) of J. Phys. Chem. Lett. you will find not one but two contributions from the team, including on the cover!

From metal to thermoelectric material

This joint experimental/theoretical study unravel the conversion of CuCr2S4 from metal to semiconductor with exciting thermoelectric properties by Sb doping.

First characterization of a TmII complex

The first measures of luminescence in a TmII complex are the subject of Boris and coworkers new contribution to Angew. Chem. Int. Ed..

Magnetic memory on nonmagnetic nanoparticles

Grafted silica nanoparticles have been designed to observe unprecedented memory effect of individual Dy(III) ions. To be read in open access in ACS Central Science.

Layered perovskites: sharp edges and excitons

Edge-states at the edges of the 2D perovskite layers lead to dissociation of electron-hole pairs (excitons) to free carriers for efficient photovoltaics.

The Saga of Ln SMMs continues in 2017

2 more papers and a review in Coord. Chem. Rev. have been published early this year...

Carbon on the roll!

After Xavier’s contribution to PNAS coauthored with H. W. Kroto, carbon structures are back into the light with a publication to be read in Sci. Rep..

Jean-Yves and Prof. Liu honored

The long collaboration between Jean-Yves and Prof. Liu has been rewarded by the 2016 price from the Institut de France of the Académie des Sciences.

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News

Thermoelectric effect of Ag substitution in GeTe solid solutions

16 January 2018

Thermoelectric effect of Ag substitution in GeTe solid solutions

In this contribution to J. Phys. Chem. C, Régis, Bruno, Jean-François and their coworkers establish the merits and limits of doping just a coinage metal to GeTe.

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Synthesis and characterization of a metallatelluraborane

8 January 2018

Synthesis and characterization of a metallatelluraborane

An attempt to synthesize expanded-cage metallaheteroboranes lead Jean-François and his coworkers to present one of the rare example of metallatelluraborane.

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Synthesis and characterization of a metallatelluraborane

4 January 2018

Synthesis and characterization of a metallatelluraborane

Jean-François and his coworkers propose an approach for efficient precursors for the synthesis of boratrane complexes of late transition metals based on [L’M(μ-Cl)Clx]2 as precursors (L’=η6-p-cymene, M=Ru, x=1; L’=COD, M=Rh, x=0 and L’=Cp*, M=Ir or Rh, x=1; COD=1,5-cyclooctadiene, Cp*=η5-C5Me5).

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29 December 2017

Tuning anisotropy in Dy Complexes with fluoride ligands

In this contribution to Angew. Chem. Int. Ed., Boris and his coworkers propose and analyze the first air-stable dysprosium complexes with a terminal fluoride ligand, which shows a large axial crystal field splitting of the J = 15/2 ground state.

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Enhanced performances and stability for halide perovskites thanks to NiO

11 December 2017

Enhanced performances and stability for halide perovskites thanks to NiO

In this contribution to Adv. Mater., Boubacar, Mikael, Claudine and their coworkers inspect the critical role of the NiO/perovskite interface in their good performances in solar cells.

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To be noted

Nina TYMINSKA - 23/02 - 11h

Probing the Nature and Role of Defects in Crystalline Solids: Toward a Theory-driven Design and Discovery of Materials.

François-Xavier Coudert - 16/02 - 11h

Soft Porous Crystals: Extraordinary Responses to Stimulation

Gilles FRAPPER - 26/01 - 11h

Pressure-Induced Polymerization of CO2. A Theoretical Approach
Gilles FRAPPER Catalyse et (...)

Marcella Iannuzzi - 20/12 - 15h

Simulation of Processes @ quasi-2D Interfaces by ab initio MD

Guglielmo’s PhD defense - 20/12 - 9h30

Lanthanide-based SMMs: from molecular properties to surface grafting exploiting multi-level ab initio techniques

Guillem Aromi - 19/12 - 17h

Solid State Transformations: A Gate to Polymorphism or Bistability in Spin Crossover Molecular Materials

Nicolas Ferré - 19/12 - 16h

New models for pH-dependent absorption spectrum of photoactive biomolecules

Luis E. Hueso - 19/12 - 15h

Spin transport, spinterface and spin photovoltaics in molecular films

Lila’s PhD defense - 18/12 - 14h

Modélisation de verres de tellure, matériaux pour l’optique infrarouge