Chimie quantique. Structure chimique. Liaisons carbone-carbone. Liaisons covalentes.
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Full curriculum vitae french. Full curriculum vitae english. Since my two-years post-doc in the group of Pr. Michele Parrinello, my research activities aim at studying dynamical phenomena to understand how thermal and quantum fluctuations can influence the physical properties and the reactivity of chemical systems.
For example, I am particularly interested in temperature dependent nuclear magnetic resonance properties of liquids and condensed matter systems. Since my arrival in the LCPQ in , I have extended my studies to various aggregates of chemical and astro-chemical interest, in particular, molecular aggregats. For instance, some recent studies were devoted to the properties and reactivity of polycyclic aromatic hydrocarbons PAHs , water clusters, protonated water clusters and methanol clusters.
To carry out these projects, I use various quantum chemical tools, mainly based on the density functional theory DFT and the density functional based tight-binding DFTB method, molecular dynamics, metadynamics and other enhanced sampling approaches. My work is generally performed in collaboration with experimentalists for the synthesis and the characterisation of compounds. I am also involved in the developpement of the deMonNano code which is a DFTB code in what concerns all molecular dynamics related routines.
More recently, I also started to implement some fonctionalities in the deMon2k code a DFT code so I belong to the deMon community see the above picture. Full publication list. This article is intended as a tutorial-review of the capabilities of the program for molecular simulations involving ground and excited electronic states.
The mass-selected clusters collide with water molecules and rare gases at a controlled center of mass collision energy. From these measurements, absolute fragmentation cross sections and branching ratios are extracted as a function of the uracil hydration.
Metal cluster nanoparticles are obtained by simple solvent shifting called the Ouzo effect. When deposited on electrodes, these nanoparticles show good activities in electro- chemical water splitting under mild conditions.
Theory Comput. Modeling liquid water features is a challenging and ongoing task that brings together a number of computational issues related to the description both of its electronic and geometrical structure. In order to go a step further in the understanding of this peculiar liquid, we present a thorough analysis of NMR gas-to-liquid 17 O and 1 H shifts of water using density functional theory based molecular dynamics.
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.
The enantiopure dimethyl-ethylenedithio-tetrathiafulvalene DM-EDT-TTF donor exists as biaxial ax, ax and biequatorial eq, eq conformers in equilibrium. Matter , 30 , 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 present topical review addresses the ability and performance of DFTB to investigate energetic, structural, spectroscopic and dynamical properties of gold and silver materials. Theoretical investigation of the solid—liquid phase transition in protonated water clusters Phys. Protonated water clusters have received a lot of attention as they offer tools to bridge the gap between molecular and bulk scales of water.
However, their properties are still not fully understood and deserve further theoretical and experimental investigations. Dennis Salahub and Prof. Dongqing Wei.
It was followed by a deMon2k and deMonNano Tutorial. Annuaire du laboratoire. Matter , 30 , 30 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.
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atomistique et liaisons chimiques