Dataset - CKAN

Contribution to the study of mechanical properties of nuclear fuel : atomisti...

Mechanical properties of nuclear fuel are a complex problem, involving many coupled mechanisms occurring at different length scales. We used Molecular Dynamics models...

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Attosecond imaging of molecular dynamics

Since the first observation of high-order harmonic spectra in gases, high harmonic generation (HHG) has demonstrated its importance, opening a door to the field of...

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Topological constraints and rigidity in glasses

Rigidity theory allows to predict the compositional behavior of many properties in glasses, while only considering their underlying network structure as simple...

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New ceramic material for thermal barrier coatings

The topic of this work is the search for news ceramics able to operate at higher temperature than yttria partially stabilised zirconia, presently the most widely used...

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A molecular dynamics study of micro-heterogeneities in aqueous alcohol solutions

In this thesis we focus on the structural refinements present in the associated liquids. Using the molecular dynamics simulations we probe the microstructure of these...

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New perspectives to undestand the lipid packing recognition by the curvature ...

The research about membrane-shape related processes is a new fascinating field. Recently an increasing number of lipid-binding domains that sculpt or sense the shape...

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Theoretical and experimental modeling of the protonic conduction in an ionic ...

This work shows the results obtain about the study of elementary mechanisms behind the high protonic conduction of strong acids clathrate hydrate. A method using...

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Computational protein design for structure prediction

Thanks to recent technological breakthroughs and the arrival of new generation sequencers, the amount of genomic data raises exponentially while the gap with the...

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Modélisation du transfert de charge dans les piles à combustible

The performances of Proton Exchange Membrane Fuel Cells (PEMFCs) are strongly influenced by the proton conductivity of the solid electrolyte. The azole-based polymers...

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Combined ²H NMR and neutron spectroscopy study of dynamics of adsorbed specie...

The work is dedicated to the investigation of dynamics of molecular species confined in nano-meso porous media. To investigate the translational diffusion,...

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Stochastic methods in molecular dynamic

This thesis presents two independent research topics. Both are related to the application of stochastic problems to molecular dynamics. In the first part, we present a...

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Analysis of the allosteric control and prediction of a structure for a pathog...

The protein CyaA is an important virulence factor of Bordetella pertussis involved in the whooping cough disease. The AC domain of CyaA is activated in eukaryotic host...

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Mechanical properties of homogenous polymers and block copolymers : a molecul...

We use molecular dynamics simulation of a coarse grained model to investigate the mechanical properties of homogenous polymers and lamellar block copolymers. Polymer...