François Maurel
Responsable de l'équipe, ITODYS - UMR 7086 - Interfaces Traitements Organisation et DYnamique des Systèmes
Institution:
USPC - SET - SVS
Paris, France
https://www.mysciencework.com/profile/francois.maurel
Summary
Published articles Show More
Intramolecular hydrogenation of triethylsilylethylene catalyzed by Ru(II) complex: Agostic bond formation and trizonal t...
Published in Inorganica Chimica Acta
Hydrogenation of olefins catalyzed by a ruthenium II complex, the RuH2(η2-H2)2(P(C6H11)3)2 have been studied using DFT/B3LYP method. The establishment of agostic Ru-C bonds followed by the migration of hydrogen atoms from one cyclohexyl of phosphine ligand is the main particularity of this reaction. Transition states associated with the latter migr...
First-principles investigation of the structural and electronic properties of self-assemblies of functional molecules on...
Published in Superlattices and Microstructures
Graphene-based two-dimensional materials have attracted an increasing attention these last years. Among them, the system formed by molecular adsorption on, aim of modifying the conductivity of graphene and make it semiconducting, is of particular interest. We use here hierarchical first-principles simulations to investigate the energetic and electr...
A DFT-D study of hydrogen adsorption on functionalized graphene
Published in RSC Advances
In this paper, we use density functional theory with dispersion correction functional (DFT-D) as implemented in the Vienna ab initio simulation package in order to investigate hydrogen adsorption on graphene (GH) and fluorographene (GF). The adsorption sites at different surface coverage rates were studied to determine the most stable configuration...
