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However, their properties are still not fully understood and deserve further theoretical and experimental investigations. Matter3030 Density-functional based tight-binding DFTB is an efficient quantum mechanical method that can describe a variety of systems, going from organic and inorganic compounds to metallic and hybrid materials.

The spectroscopic behavior of these new dyes has been systematically and thoroughly investigated, revealing that the formation of hydrogen bond interactions with protic solvents is responsible for a dramatic enhancement of the fluorescence quantum yield in the far-red spectral region. For instance, some recent studies were devoted to the properties and reactivity of polycyclic aromatic hydrocarbons PAHswater clusters, protonated water clusters and methanol clusters.

For example, I am particularly interested in temperature dependent nuclear magnetic resonance properties of liquids and condensed matter systems. The successive hydrogenation of CO is supposed to be the main mechanism leading to the formation of complex oxygenated species in the interstellar medium, possibly mediated by ice layers or ice grains.

Laboratoire de Chimie et Physique Quantiques – UMR – Cuny Jérôme

Metadynamics combined with auxiliary density functional and density functional tight-binding methods: In order to simulate the dynamical influence of a water environment on the first step of the hydrogenation process, we perform molecular dynamics simulations of the reactive collision of H with CO adsorbed on water clusters in the framework of the self-consistent-charge density functional based tight-binding approach SCC-DFTB to calculate potential energy surfaces.


Theoretical and Experimental Characterization Inorg. I am also involved in the developpement of the deMonNano code which is a DFTB code in what concerns all molecular dynamics related routines. Global optimization of neutral and charged and atom silver and gold clusters at the DFTB level Comput. The global optimization of metallic clusters is an important topic because nanoclusters exhibit structure-dependent properties. Le Dioxyde d’Azote NO 2: Michele Parrinello, my research activities aim at studying dynamical e to understand how thermal and quantum fluctuations can influence the physical properties and the reactivity of chemical systems.

The synthesis of keto-heptamethine derivatives has been expanded to various new symmetrical and asymmetrical structures, including an unprecedented di-anionic keto-polymethine. Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces er bulk: The search for new multifunctional materials displaying proton-conducting properties is of paramount necessity for the development of electro-chromic devices and supercapacitors as well as for energy conversion and storage.

M – Hybridation et recouvrement des Orbitales Atomiques: Citons les deux principaux contributeurs: Density-functional based tight-binding DFTB is an efficient cyimique mechanical method that can describe a variety of systems, going from organic and inorganic compounds to metallic and hybrid materials.

Hybridation et recouvrement des O.

R en constituent la partie essentielle. Merci par avance de respecter ces consignes. La page de L’A.


Diagramme d’orbitales moléculaires

C vous le permet vous pouvez charger uniquement la page d’acceuil qui vous enverra ensuite aux autres feuilles. Vous pouvez aussi consulter les cours de chimie.

Le Dioxyde de Carbone: Cours de chromatographie liquide: Ce programme simule le titrage d’un acide par une base forte. My work is generally performed in fhimique with experimentalists for the synthesis and the characterisation of compounds. It was followed by a deMon2k and deMonNano Tutorial. Application of ab initio molecular dynamics to study free energy surfaces FES is still not commonly performed because of the extensive sampling required.

Calculs du pH de vours aqueuses. To achieve such studies, efficient density functional theory DFT formalisms, based on various levels of approximate computational schemes, have been developed, and provide a good alternative to commonly used DFT implementations.

Theoretical investigation of the solid—liquid phase transition in protonated water clusters Liison. Lewis 1 — Lewis 2 — Lewis 3. Matter30 Full curriculum vitae english. In the present study, proton conductivity is reported for the first time in three molybdenum cluster-based materials: Indeed, it generally necessitates computationally costly simulations of more than several hundreds of picoseconds.

Full curriculum vitae french. Le chromatogramme se trace automatiquement.