Chimie Théorique Inorganique

Supervisory authorities



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.

All news


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.

Read more

BOPHY under the scope of DFT

11 December 2017

BOPHY under the scope of DFT

Boris and his coworkers present in this contribution to J. Phys. Chem. B a systematic study of 13 bis(difluoroboron)-1,2-bis((pyrrol-2-yl)methylene)hydrazine (BOPHY) dyes with potential application in biosensing.

Read more

26 November 2017

Congratulations to Vincent on his first paper!

Vincent, Guglielmo, Boris and their coworkers present a family of mononuclear Dy(III) complexes and one chain based on the same ligand. They show correlation between the metal ion environment, due to the number of coordinated ligands, and their SMM behaviours.

Read more

A redox-switchable Cu-Ru-Cu wire

24 November 2017

A redox-switchable Cu-Ru-Cu wire

In this contribution to Inorg. Chem., Karine and her coworkers propose a family of systems where the coupling between CuII magnetic centers is mediated by the central Ru and can be tuned by changing Ru oxidation state.

Read more

Transport in cluster-based Mo materials

17 November 2017

Transport in cluster-based Mo materials

Benoît, Bruno, Jean-François, Régis and their coworkers draw the portrait of promising candidates for thermoelectric applications in J. Mater. Chem. C.

Read more

To be noted

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