Gilberte Chambaud
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View article: Moving chemical sciences together
Moving chemical sciences together Open
View article: In silico design of a new Zn–triazole based metal–organic framework for CO2 and H2O adsorption
In silico design of a new Zn–triazole based metal–organic framework for CO2 and H2O adsorption Open
In search for future good adsorbents for CO2 capture, a nitrogen-rich triazole-type Metal–Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of the proposed MOF, named Zinc…
View article: Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study
Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study Open
View article: Superior Catalytic Performance of Atomically Dispersed Palladium on Graphene in CO Oxidation
Superior Catalytic Performance of Atomically Dispersed Palladium on Graphene in CO Oxidation Open
Although substantial advances have been made in a few reactions of industrial significance over single-atom catalysts (SACs), the origin of the superior catalytic performance, the nature of the active sites, and the reaction pathways are s…
View article: Adsorption of Hydrophobic and Hydrophilic Ionic Liquids at the Au(111) Surface
Adsorption of Hydrophobic and Hydrophilic Ionic Liquids at the Au(111) Surface Open
Electrode-electrolyte microscopic interfacial studies are of great interest for the design and development of functional materials for energy storage and catalysis applications. First-principles-based simulation methods are used here to un…
View article: Molecules in confinement in liquid solvents: general discussion
Molecules in confinement in liquid solvents: general discussion Open
ISSN:1359-6640
View article: Molecules in confinement in clusters, quantum solvents and matrices: general discussion
Molecules in confinement in clusters, quantum solvents and matrices: general discussion Open
ISSN:1359-6640
View article: Europa und die Chemie voranbringen
Europa und die Chemie voranbringen Open
Für die Wissenschaftlerwelt sind die Reisemöglichkeiten, die den persönlichen Austausch zwischen Forschern begünstigen, von großer Bedeutung. Wesentliche Erfolge waren die Verschmelzung nationaler Zeitschriften zu erfolgreichen europäische…
View article: Driving Chemistry and Europe
Driving Chemistry and Europe Open
"… Mobility that favors individual exchanges between researchers is extremely important for the scientific community. The merging of scientific publications within a consortium of European journals and the creation of the European Chemistr…
View article: Structure, Spectroscopy, and Bonding within the Zn<sup><i>q</i>+</sup>–Imidazole<sub><i>n</i></sub> (<i>q</i> = 0, 1, 2; <i>n</i> = 1–4) Clusters and Implications for Zeolitic Imidazolate Frameworks and Zn–Enzymes
Structure, Spectroscopy, and Bonding within the Zn<sup><i>q</i>+</sup>–Imidazole<sub><i>n</i></sub> (<i>q</i> = 0, 1, 2; <i>n</i> = 1–4) Clusters and Implications for Zeolitic Imidazolate Frameworks and Zn–Enzymes Open
Using density functional theory (DFT) with dispersion correction and ab initio post Hartree-Fock methods, we treat the bonding, the structure, the stability, and the spectroscopy of the complexes between Zn(q+) and imidazole (Im), Zn(q+)Im…