Francis F. Muguet

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According to the precepts of the 3-attractor (3-A) water model, effective 2-body water potentials should feature as local minima the bifurcated and inverted water dimers in addition to the well-known linear water dimer global minimum. In order to test the 3-A model, a new pair wise effective intermolecular rigid water potential has been designed. The new(More)
MC simulations of a set of zigzag ((9,0)-(14,0)) and armchair ((6,6)-(10,10)) carbon nanotubes immersed in water have been carried out in an NpT-ensemble (512 water molecules, p=1 bar, T=298 K). Intermolecular interactions were described by BMW potential according to which, besides the well-known linear water dimer bifurcated and inverted water dimers are(More)
With the development of Internet, human societies have evolved rapidly with the emerging information society. The way of scientific communication has been changing dramatically. After a few years, the Online Journal publishing has been completely accepted by all scientific communities. The traditional business model of subscription based journal publishing(More)
Within the framework of the itinerant radical model, the solvated electron in liquid alcohols is understood as an itinerant alkyl-oxonium ROH2 radical. As a first step in the investigation of those radicals, this study deals with the optimization of related ROH2 alky-oxonium cations: CnH2n+1OH2,n=1,2,3,4. The structures were optimized at the MP2/631G**++(More)
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