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Oxidation of zinc-thiolate complexes of biological interest by hydrogen perox...
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Experimental and theoretical study of the vibrational properties of diaspore ...
International audience -
A theoretical study of the fluorescence quenching in fluorescent proteins : f...
Fluorescent proteins, like GFP (green fluorescent protein), are efficient sensors for a variety of physical-chemical properties and they are extensively used as... -
Empirical potential for methyl-radical association with diamond surfaces
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Ab initio potential and variational transition state theory rate constant for...
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Centrifugaldistortionanalysis of the rotationalspectrum of aziridine: Compari...
International audience -
Theoretical investigation of the ethylene dimer: Interaction energy and dipol...
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Stability and kinetics of point defects in SiO2 and SiC
This document is conceived as an overview of my research work on defects stability and kinetics in two materials of interest in nuclear science and for many other... -
Selenocysteine versus Cysteine Reactivity : a Theoretical Study of their Oxid...
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Spin and structural transitions in AlFeO(3) and FeAlO(3) perovskite and post-...
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Numerical studies of confined states in rotated bilayers of graphene
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Ab initio investigation of the electronic structure of AgCl
The structural and electronic behavior of a prototype silver halide, namely AgCl, has been investigated by means of the full-potential linearized augmented plane wave... -
Theoretical Study of the Thermal Decomposition of the 5-Methyl-2-furanylmethy...
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Highly accurate studies of the rovibronic states of small size radicals
Highly correlated ab initio methodologies were used to investigate the rovibronic structure and the spectroscopy of 2 to 4 atoms radicals. For the CaO, OH, CaH, CaO+... -
Structures and properties of small iron-doped carbon clusters
The study of chemical reactions, as well as the calculation of thermodynamic properties are critical issues of modern chemistry. The development of experimental... -
Structure, stabilité et mobilité des défauts ponctuels dans le zirconium hexa...
Nous avons étudié par des calculs de structure électronique ab initio la structure, la stabilité et la mobilité des lacunes, bilacunes et auto-interstitiels dans le... -
Oxidation reactivity of zinc-cysteine clusters in metallothionein
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Excited states dynamics of DNA and RNA bases: Characterization of a stepwise ...
Radiationless deactivation pathways of excited gas phase nucleobases were investigated using mass-selected femtosecond resolved pump-probe resonant ionization. By... -
Local wavefunctions in the tight-binding theory
The energy band interpolation is a well known problem in solid state theory. It is often disconnected from the consideration of wavefunctions, in particular in the...
