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Propriedades estruturais e eletrônicas de nanofilmes de TiO2 anatase: cálculos B3LYP-D* em sistemas periódicos bidimensionais
(Sociedade Brasileira de Química, 2014)
Structural and electronic properties of titanium dioxide (TiO2) thin films, in anatase phase, were investigated using periodic 2D calculations at density functional theory (DFT) level with B3LYP hybrid functional. The ...
Propriedades estruturais e eletrônicas de nanofilmes de TiO2 anatase: cálculos B3LYP-D* em sistemas periódicos bidimensionais
(Sociedade Brasileira de Química, 2015)
Basis set effects on B3LYP geometries and energies: case study of interstellar reaction HN=CH2 + •C≡N → H2N-C(•)H-C≡N
(2002)
To facilitate a rational basis set selection for B3LYP studies of organic reactions in the interstellar medium, we analyzed energetic parameters for the main stationary points in the reaction HN=CH2 + •C≡N → H2N-C(•)H-C≡N ...
First-principles simulation of elastic constants and electronic properties of GaN
(2014)
The electronic and structural properties and elastic constants of the wurtzite phase of GaN, was investigated by computer simulation at Density Functional Theory level, with B3LYP and B3PW hybrid functional. The electronic ...
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 ...
Interplay between dihydrogen and alkali–halogen bonds: Is there some covalency upon complexation of ternary systems?
(Brasil, 2012)
In this study, a theoretical investigation of traditional dihydrogen bonds and novel alkali–halogen bonds was performed in relation to the formation of NaH⋯HCF3 and NaH⋯HCCl3 binary and NaH⋯2(HCF3) and NaH⋯2(HCCl3) ternary ...
Europium doped zinc sulfide: a correlation between experimental and theoretical calculations
(Springer, 2014-08-01)
This paper presents the correlation among electronic and optical property effects induced by the addition of different concentrations of europium (Eu3+) in zinc sulfide (ZnS) by microwave-assisted solvothermal (MAS) method. ...