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The present proposal aims at providing a definite answer to this question as well as providing tools for its exploration. Previous studies indicate that the effect of QED on valence properties, such as electron affinities and ionization energies, is to reduce the relativistic effects by about fiv

The DyCTheMS project proposes a new experimental approach to the conformational dynamics and thermodynamics of micro-solvated biomolecules, based on ion mobility spectrometry (IMS) and mass spectrometry (MS). The thermodynamics of structural transitions in those systems will be probed using an origi

The SEQUANS project aims at implementing new spectroscopic approaches for the atomic-scale structural characterization of challenging surfaces by exploring new frontiers of DNP surface enhanced quadrupolar NMR spectroscopy at very high magnetic field and fast MAS. The project tackles several issues

The main goal of the project is to propose a new set of fast computational tools in order to routinely refine crystal structures and electron densities of macromolecules (particularly proteins) when sub-atomic (d = 1.0 Å) or ultra-high (d = 0.7 Å) resolution X-ray diffraction data are available. Thi

One fascinating property of many porous Metal-Organic Frameworks (MOFs) is their stimulus-induced flexibility, a unique feature in the field of nanoporous adsorbents with respect to other reference materials such as active carbons and zeolites. Guest-induced pore size/shape modulation of this class

The physico-chemical characterisation of works of art and cultural heritage objects presents very specific constraints. On the one hand, these objects often have a great chemical and structural complexity, which has increased further due to the alteration and degradation phenomena they have undergon

Water-soluble organic acids are highly abundant in aerosol particles and among these, carboxylic acids and related polar compounds are prevalent. Atmospheric aerosol nucleation has received a lot of attention. Aerosol particles can affect the earth’s radiation budget through direct back scatter of s

Photoswitchable molecular compounds containing transition metals (TM) are appealing candidates for the future of electronic and high-density data storage. Among them, Prussian Blue Analogs (PBAs) of general formula CxA4[B(CN)6](8+x)/3.nH2O (C= alkali cation; x=0-4; A,B = TM of the first row) present

A fundamental understanding of biomolecular events requires knowledge of molecular structure at atomic resolution as well as a detailed description of time-dependent changes in molecular conformation. Indeed, internal motions occurring in biomolecules span a wide range of amplitudes and rates which

What happens at the interface between an aqueous phase and an immiscible "oil" phase is stressed to be of vital importance in processes like phase transfer catalysis, separation by liquid-liquid extraction or assisted ion extraction. The interface is not a mere boarder, but a peculiar region of the

The aim of this project to conceive new foldamer building blocks whose flexibility can be finely tuned thanks to the presence of an aliphatic thioether function, and to explore the ability of these building blocks to induce new folding topologies in backbones which do not normally fold, or to promot

The photochromism, also called tenebrescence by mineralogists, is the reversible change of colour of a material upon light irradiation. This is a growing research area since this phenomena can be used in several high-tech applications. Two main research axes are developped in that field. The first o

Design of novel ultrathin 2D nanomaterials would be greatly accelerated if one could theoretically predict in silico new materials from the only knowledge of the chemical composition. USPEX, an evolutionary algorithm, provides a practical recipe for affordable first-principles prediction of complex