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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... -
parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid mat...
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Stepwise syntheses of tri- and tetraphosphaporphyrinogens
International audience -
Synthesis and studies of new multichromophoric systems based on Bodipy
This work deals with the synthesis and the study of multichromophoric systems, based on Bodipy which is known for its oustanding emission properties (high... -
Electronic structure and chemical bonding of LiYSi
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Spin and structural transitions in AlFeO(3) and FeAlO(3) perovskite and post-...
International audience -
Improved correlation kernels for linear-response time-dependent density-funct...
Time-dependent density-functional theory (TDDFT) is a density-functional method for calculating excited states. TDDFT is formally exact, though in practice one has to... -
Interface-driven phase separation in multifunctional materials: the case of G...
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Theoretical study of the effect of acid-basic properties of γ-alumina on the ...
The aim of this work is the understanding of the impact of acido-basic properties of oxide supports on the metal-support interaction as well as on the effects of... -
Electronic structure and bonding of the hydrides Mg3TH7 (T = Mn, Re) from fir...
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Ab-initio molecular dynamics study of GeS2 and (M2S)0.33(GeS2)0.66 M=Na, Ag c...
Ab-initio molecular dynamics simulations are used to study GeS2 and (M2S)0.33(GeS2)0.66 M=Na,Ag chalcogenide glasses. A new theoretical method which uses ring... -
Are Advanced DfT Structures Sufficient for Preventing Scan-Attacks?
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Theoretical study of the four isomers of [Siw11o39]8−: Structure, stability a...
Dedicated to the memory of Marie-Madeleine Rohmer (1946-2010) and published as part of the in memoriam Marie-Madeleine Rohmer issue. -
Ab initio investigations of the electronic structure and chemical bonding of ...
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Drastic changes in electronic, magnetic, mechanical and bonding properties fr...
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Light elements-induced iono-covalent character in MgH2: An ab-initio approach
International audience -
On-Chip Comparison for Testing Secure ICs
International audience
