Rationalisation of complex architectures

We use all the modelisation tools to rationalize and predict the structure of molecular or solid-state compounds with an emphasis on the understanding of the bonding between atoms.
Under construction

Structure and properties of chalcogenides glasses

Chalcogenides glasses are know to exhibit a wide range of optical properties, such as high refractive indexes, wide infrared transparency windows or reversible amorphous-to-cristalline phase transition under illumination. Such features have paved the way to a large set of technological applications. A major challenge with those materials is that the rationalization and subsequent optimization of their properties is limited because their microscopic structure remains largely unknown.

We combine first-principles molecular dynamics simulations and spectroscopic investigations (solid-state NMR, X-ray and neutron scattering, …) to get some clues on the intimate structure of those special glasses. This work is done in collaboration with the Glass & Ceramics team of our lab.

Keywords | Chalcogenide glasses, Atomic structure, Molecular dynamics, Solid-state NMR, X-ray and neutron spectrocopies

People involved | Eric Furet

Transition metal molecular clusters

Under construction...

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People involved | Samia Kahlal, Jean-Yves Saillard

Molecular metalloborane compounds

Under construction...

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People involved | Jean-François Halet