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Optimization of ZnO based dye-sensitized solar cells by a combined theoretica...
During the last decade, it has been proven that dye-sensitized solar cells have been an economically viable photovoltaic technology. Despite numbers of studies... -
Theoretical aspects of the reactivity of isocyanides in organic chemistry
Isocyanides are known for a long time, but have been studied only recently. A theoretical approach allowed us to investigate in details the Nef and the Ugi reactions.... -
Born-Oppenhaimer molecular dynamics investigation of the adsorption of uranyl...
This study, performed within the framework of an EDF and IPN of Orsay partnership, contributes to the studies intended to improve the understanding of the radioelement... -
Theoretical and experimental investigation on structure, magnetic and conduct...
The electric conductivity of the emeraldine salt depends on the conditions of its synthesis (solvents and dopants) and post-synthetic treatment. The main objective of... -
A combined EXAFS and DFT study of the Ni2+ environment in dehydrated Ni/NaX
International audience -
Structure of alginate gels: interaction of diuronate units with divalent cati...
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Transition metal hydrido-complexes: Electronic structure and bonding properties
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Synthesis, characjterization and electrochemical hydrogen storage properties ...
The use of fossil fuels (non-renewable energy) is responsible for increasing the concentration of greenhouse gases in the atmosphere. Among the considered... -
Combined approaches theory experiment for the asymmetrical catalysis of hydro...
Several studies brought back the influence of the hydrogen pressure, more precisely the real hydrogen concentration dissolved in solution, on the enantioselectivity of... -
Development of 43Ca solid state NMR spectroscopy as a probe of local structur...
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Ab initio study of the adsorption of amino acids and peptide on model surface...
Stainless steel is really interesting in biomedical applications. In contact with biological environment, proteins adsorb on the stainless steel surfaces. The control... -
Graphene on the C-terminated SiC (000 ̄1) surface: An ab initio study
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A DFT-Based Analysis of the NMR Fermi Contact Shifts in Tavorite like LiMPO4*...
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Chemical transformation of glycerol by heterogeneous catalysis : theoretical ...
This thesis reports a study of the heterogeneously catalysed conversion of glycerol into 1,2-propanediol (1,2-PDO) and lactic acid (LA). The mechanism and the first... -
Underpinning energetics of lithium bonding and stability in the LiePteSn system
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Reinvestigation of the Pd-catalysed bis(silylation) of alkynes with 1,1,2,2-t...
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Structural Diversity Within the Series of 68-Electron M4LnE2 (L = 2-Electron ...
International audience -
Can high-hydride content hypoelectronic rhenaborane clusters take up dihydrog...
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Dense plasma physics : the hydrogen-helium mixtures in planetary interiors
The thermodynamical conditions inside the giant planets - like Jupiter, Saturn or many of the daily discovered exoplanets – are such that the interactions between... -
ab initio Simulation of UV-visible Spectra
UV-visible response factors are commonly used in analytical chemistry in order to evaluate the different compound proportions of a mix. Particularly popular in the...
