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Strains Induced by Point Defects in Graphene on a Metal
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On the structure and fluxionality of mononuclear complexes of naphthalene: A ...
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Haptotropic shifts in mononuclear complexes of substituted pentalenes: A DFT ...
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How to drive imine-enamine tautomerism of pyronic derivatives of biological i...
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A relativistic DFT study of the electron affinity of the biscyclopentadienyl ...
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[Cp*Ru(s-indacene)RuCp*] and [Cp*Ru(s-indacene)RuCp*]+: Experimental and theo...
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Electron affinities of biscyclopentadienyl and phospholyl uranium(IV) borohyd...
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Molecular model of CENS piperidine β-CD inclusion complex: DFT study
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A relativistic DFT study of cyclopentadienyl actinide complexes with no trans...
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Ab initio study of tungsten trioxide WO3 in volume and surface area
The structure and stability of different crystallographic phases of tungstentrioxide and the effect of potassium doping have been studied using ab initiocalcuations,... -
Review on cerium intermetallic compounds: A bird's eye outlook through DFT
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Vibrational properties of 2H-PbI2 semiconductors studied via Density Function...
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Theoretical study of the polymerization of p-tert-butyl-anisol
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DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 ...
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Quantitative structure-activity relationship to predict acute fish toxicity o...
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Catalytic Behavior of Rare-Earth Borohydride Complexes in Polymerization of P...
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Ab initio simulation of supported metal nanoclusters
This thesis deals with the structure and reactivity of alumina supported palladium clusters used as model catalysts. The main purpose of this work is to depict the... -
Polymorphism and magnetic properties of Li2MSiO4 (M = Fe, Mn) cathode materials
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DFT theoretical investigations of p-conjugated molecules based on thienopyraz...
International audience
