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A quantum chemistry study of natural gas hydrates
(
Springer Verlag
, 2014 , Article)
The structure and properties of natural gas hydrates containing hydrocarbons, CO2, and N2 molecules were studied by using computational quantum chemistry methods via the density functional theory approach. All host cages ...
Viscous origin of ionic liquids at the molecular level: A quantum chemical insight
(
Elsevier
, 2014 , Article)
The viscosity of selected families of ionic liquids has been assessed at the molecular level as a function of the intermolecular interactions using Density Functional Theory together with Atoms-in-a-Molecule and Natural ...