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Comparison of standard DFT and Hubbard-DFT methods in structural and electronic properties of TiO 2 polymorphs and H-titanate ultrathin sheets for DSSC application
(Elsevier Science, 2018-01-15)
The structural and electronic properties of several TiO 2 polymorphs and hydrogen titanate surfaces are modeled and studied by density functional theory (DFT). By implementing the Hubbard parameter “U” in our calculations ...
The chemical reactivity of some terpenes investigated by alumina catalyzed epoxidation with hydrogen peroxide and by DFT calculations
(Elsevier Science BvAmsterdamHolanda, 2006)
A new experimental and theoretical investigation on the structures of aminoethyl phosphonic acid in aqueous medium based on the vibrational spectra and DFT calculations
(Elsevier, 2013-03)
A new study on the structural and vibrational properties of the aminoethylphosphonic acid was performed in aqueous solution phase by using the self-consistent reaction field (SCRF) method. We have studied and characterized ...
Exhaustive exploration of the conformational landscape of mono- and disubstituted fivemembered rings by DFT and MP2 calculations
(Royal Society of Chemistry, 2020)
High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations
(Elsevier, 2013-04-01)
The reactivity of the NO molecule with peroxo groups (O2/2-) present on Ba6O6 particles are studied using the density functional theory (DFT). Bulk-like and hexagonal structures were considered. The surface peroxo groups ...