Ab initio study of the structural, electronic vibrational and thermodynamic properties of linear Perfluorooctane sulfonate (PFOS) and its branched isomers.
Normal vibrational analysis of the syndiotactic polystyrene s(2/1)2 helix.
Ab initio investigation of the interaction of H2 with lithium-exchanged low-silica chabazites.
A Review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code.
Ab initio simulation of the IR spectra of pyrope, grossular and andradite.
Normal vibrational analysis of trans-planar syndiotactic polystyrene chain.
The interaction of H2 with alkali metal exchanged zeolites: A quantum mechanical study.
Theoretical study of molecular adsorption in Mg-exchanged chabazite.
Uniplanar oirientations as a tool to assign vibrational modes of polymer chains.
Ab initio study of the vibrational spectrum and related properties of crystalline compounds: the case of CaCO3 calcite.
An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage
Vibrational spectrum of katoite Ca3Al2[(OH)4]3: A periodic ab initio study