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Thermoanalytical, spectroscopic and DFT studies of heavy trivalent lanthanides and yttrium(III) with Oxamate as Ligand
(2017-07-01)
Solid-state LnL3·nH2O complexes, where Ln stands for trivalent lanthanides (Tb to Lu) or yttrium(III) and L is oxamate (NH2COCO2-), have been synthesized. The characterization of the complexes was performed by using elemental ...
A computational study (DFT, MP2, and GIAO-DFT) of substituent effects on protonation regioselectivity in β,β-disubstituted vinyldiazonium cations: Formation of highly delocalized carbenium/diazonium dications
(John Wiley & Sons Ltd, 2010-02)
Protonation reactions were studied by quantum-chemical theoretical methods (DFT and MP2) for a series of β,β-disubstituted vinyldiazonium cations (1+-14+), bearing stabilizing electron-releasing groups (H3CO-, (H3C)2N-, ...
Energy conversion process of substituted phthalocyanines with potential application to DSSC: a theoretical study
(Springer New York LLC, 2018)
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 ...
Experimental and DFT Study on the Compounds [PdCl2L2] (L=4-methylpyrazole, 4-iodopyrazole)
(Slovensko Kemijsko Drustvo, 2015-01-01)
Theoretical molecular structures of the complexes [PdCl2(HmPz)(2)] (1) and [PdCl2(HIPz)(2)] (2) (HmPz = 4-methylpyrazole; HIPz = 4-iodopyrazole) were studied using B3LYP/DFT method. The new complex 2 and the complex 1 were ...
NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE
(Sociedad Chilena de Química, 2000)
Hydrophosphorylation of aliphatic alkynes catalyzed by CuNPs/ZnO for the synthesis of vinyl phosphonates: a DFT study on the reaction mechanism
(Royal Society of Chemistry, 2017-03)
The reaction mechanism of the CuNPs/ZnO-catalyzed hydrophosphorylation of aliphatic alkynes for the synthesis of vinyl phosphonates has been investigated. Based on experimental observations and theoretical calculations ...