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Fast and accurate direct MDCT to DFT conversion with arbitrary window functions
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pH influence on the complexation site of Al(III) with protocatechuic acid. A ...
Electronic spectroscopy techniques with the aid of quantum chemical calculations, and notably the Time-Dependent Density Functional Theory, can be used to probe the... -
Vibrational properties of silicates: A cluster model able to reproduce the ef...
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Magnetic properties of vanadium(IV)-based extended systems: [(VO)3(μ-PO4)2(2,...
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One dimensional inorganic oxovanadium polymers functionalized with manganese(...
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Spin densities in a ferromagnetic bimetallic chain compound: polarized neutro...
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Phosphabarrélènes et Carbènes en Catalyse ; De l'Influence du Ligand à la Con...
Phosphabarrelenes are unique ligands among phosphines: they combine a very rare set of properties as they are at once sterically hindered and electronically acceptor.... -
Study of the parameters governing the reactivity of weak inorganic bases : to...
The current challenges for the valorization of biomass derived products contribute to a growing interest for basic heterogeneous catalysis. Because of the complex... -
Vibrational Origin of the Thermal Stability in the Highly Distorted alpha-qua...
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Ab initio investigations of the electronic and magnetic structures of CoH and...
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Theoretical study of the photophysical properties of polypyridyl ruthenium co...
This work is focused on the theoretical study of photophysical properties of ruthenium polypyridyl complexes using DFT and TDDFT calculations. The first part is an... -
First-principles study of nickel-silicides ordered phases
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e-Quantum chemistry free resources.
Among computational chemistry methods, quantum mechanics calculates geometries and electronic structures with accuracy especially for systems with electronic... -
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...
International audience
