Buscar
Mostrando ítems 1-10 de 1462
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 ...
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-, ...
Quantum chemistry simulation of the electronic properties in [Au(NH3)(2)]NO3 and [Au(NCH)(2)][AuCl4] extended unsupported complexes
(Taylor & Francis, 2020)
The understanding of closed-shell interactions has become of tremendous relevance in the ever-growing field of supramolecular chemistry. Here, we present a theoretical study in which we characterised the intermolecular ...
Steric hindrance and electronic effects of sulfonatepropyl chain on gold center. An experimental and DFT study
(Elsevier Science Sa, 2017-12)
Density Functional Theories (DFT) methods were applied to describe the catalytic effect of a series of sulfonated NHC gold(I) complexes In order to explain the experimental results obtained in the hydration of phenylacetylene ...
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 ...
Estudo e implementação de um analisador de harmônicos variantes no tempo
(Universidade Federal de Juiz de Fora (UFJF)BrasilFaculdade de EngenhariaPrograma de Pós-graduação em Engenharia ElétricaUFJF, 2017)
NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE
(Sociedad Chilena de Química, 2000)
DFT-based investigation of the electronic structure of a double-stranded AC B-DNA dimmer at different levels of theory.
(2013-06-28)
Calculations of the electronic structure of a stacked dimmer sequence from the D-(GCAAACGTTTGC)2 B-DNA dodecamer resolved in a PDB file 1HQ7 are performed within density functional theory. Seeking to understand the minimum ...