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Приказ резултата 461-469 од 469
The effect of steric repulsion on the torsional potential of n-butane: a theoretical study
(Oxford : Pergamon-Elsevier Science Ltd, 2015)
The origin of the rotational barriers in n-butane and gauche conformational energy, the prototypes of steric repulsion, has been re-examined by using energy decomposition analysis. The Pauli repulsion was found to be an ...
Theoretical study of azido gauche effect and its origin
(Royal Soc Chemistry, Cambridge, 2017)
The strength of the azido gauche effect in 1,2-diazidoethane, N-(2-azidoethyl)ethanamide, (protonated) 2-azidoethanamine and (protonated) 2-azidoethanol and its origin were theoretically studied at the MP2/6-311++G(d,p) ...
The application of zeolite nanopowder for the construction of the dense composite polymer membranes for carbon dioxide separation
(Inst Materials Physics, Bucharest, 2012)
The main task of the work is to construct the polymeric membrane that could be used for the waste gases treatment. For this purpose, membrane must have high permeability for the carbon dioxide and low permeability of the ...
DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters
(Oxford : Pergamon-Elsevier Science Ltd, 2014)
Density functional theory (DFT) calculations were performed to investigate aromaticity of tetra atomic metalloid clusters, As-4(2-) and Sb-4(2-). The careful analysis of nuclear independent chemical shifts (NICS) revealed ...
Density Functional Theory for the Study of the Multimode Jahn-Teller Effect
(Swiss Chemical Society, 2010)
The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT ...
Crystal structures, magnetic properties and DFT study of cobalt(II) azido complexes with the condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent
(Oxford : Pergamon-Elsevier Science Ltd, 2018)
A tridentate NNO condensation product of 2-quinolinecarboxaldehyde and Girard's T reagent (HLC1) in the presence of azide ions coordinates with cobalt(II) giving mononuclear azido Co(II) complex [CoHL (N-3)(3)](1) as a ...
Preparation and Properties of Short Oil Alkyd Resin/TiO2 Nanocomposites Based on Surface Modified TiO2 Nanoparticles
(Hoboken : Wiley, 2018)
Alkyd resin/TiO2 nanocomposites (NC) were prepared from short oil alkyd resin and TiO2 nanoparticles (NPs) surface modified with in situ formed imine ligand, based on 3,4-dihydroxybenzaldehyde and oleylamine, or with three ...
Adsorption kinetics of polyethersulfone membrane-supported hydrogels
(Hopkinton : Desalination Publications, 2018)
This study presents the route for preparation of the membrane-supporting materials with good mechanical behavior and adsorption properties that provide functionality and are easy to use in various environments. Polyethersulfone ...
Living organisms from Prigogine’s perspective: an opportunity to introduce students to biological entropy balance
(Taylor & Francis, 2017)
All living structures, from archaea to human, are open thermodynamic systems analysed through nonequilibrium thermodynamics. Nonequilibrium thermodynamics is a field with important applications to life sciences, which is ...