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Centrifugaldistortionanalysis of the rotationalspectrum of aziridine: Compari...
International audience -
Theoretical investigation of the ethylene dimer: Interaction energy and dipol...
International audience -
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... -
Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlo...
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Many-body Green's function study of coumarins for dye-sensitized solar cells
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Exchange integrals and magnetization distribution in BaCu2X2O7 (X=Ge,Si)
Estimating the intrachain and interchain exchange constants in BaCu2X2O7 (X=Ge,Si) by means of density-functional calculations within the local spin-density... -
e-Quantum chemistry free resources.
Among computational chemistry methods, quantum mechanics calculates geometries and electronic structures with accuracy especially for systems with electronic... -
Nucleation and growth of cobalt disilicide precipitates during in situ transm...
The paper is aimed at getting deeper insight into the fundamental mechanisms that govern CoSi(2) precipitate nucleation and growth during Co ion implantation at high...
