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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 ...
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 ...
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. ...
propriedades estruturais e eletrônicas de nanofilmes de TiO2anatase: Cálculos B3LYP-d∗ EM sistemas periódicos bidimensionais
(2014-01-01)
STRUCTURAL AND ELECTRONIC PROPERTIES OF ANATASE TiO2THIN FILMS: PERIODIC B3LYP-D* CALCULATIONS IN 2D SYSTEMS. Structural and electronic properties of titanium dioxide (TiO2) thin films, in anatase phase, were investigated ...
Electronic and structural properties of the (001) SrZrO3 surface
(Elsevier B.V., 2007-07-01)
The structural and electronic properties of SrZrO3 selected surfaces were investigated by means of density functional theory applied to periodic calculations at B3LYP level. The relaxation effects for two symmetric and ...
Single walled MgF2 nanotubes
(Elsevier B.V., 2009-07-01)
We have computer-aided designed {[(MgF2)(2)](n)}(m) (with n = 6, 8, 10, 12, 14, 16, 18, 20, 30, and m = 1, 2, 3) nanotubes. The structural and electronic properties were calculated using the Hartree-Fock and B3LYP methods ...
Theoretical and experimental study of the infrared spectrum of isonicotinamide
(Elsevier B.V., 2006-04-28)
The IR-spectrum of the isonicotinamide molecule (C(2)H(2)NC(3)H(2)CONH(2)) is studied by means of theoretical and experimental methods. For an appropriate representation of the molecular environment, Gaussian basis sets ...
Synthesis, X-ray Crystal Structure and Theoretical Calculations of Antileishmanial Neolignan Analogues
(Soc Brasileira Quimica, 2010-01-01)
The synthesis and X-ray crystal diffraction structure of two analogues of neolignans, 2-(4-chlorophenyl)-1-phenylethanone (20) and 2-[(4-chlorophenyl)thio]-1-(3,4-dimethoxyphenyl)propan-1-one (12) is described. The compound ...
Porous silicene and silicon graphenylene-like surfaces: a DFT study
(Springer, 2018-01-05)
Nanoporous single-layers surfaces derived from silicene, named porous silicene (PS) and silicenylene (SC) have been studied via periodic density functional theory with a modified B3LYP functional combined with an all-electron ...