Electronic properties
Structural and electronic properties of PbTio3: density functional theory applied to periodic models.
... STRUCTURAL AND ELECTRONIC PROPERTIES OF PbTiO 3 : DENSITY FUNCTIONAL THEORY APPLIED TO PERIODIC MODELS. Calculations based on density functional theory at the B3LYP hybrid functional level applied to ...
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Structural, electronic properties and elastic constants of ZnO.
... STRUCTURAL, ELECTRONIC PROPERTIES AND ELASTIC CONSTANTS OF ZnO. The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using ...
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Modeling Optical and Electronic Properties of Silica Nano-Clusters in Silicon Rich Oxide Films
... and electronic properties are often dependent on the size of the systems and the way in which the atoms in these molecules or clusters are ...and electronic properties significantly differ- ...
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Stuctural and electronic properties of anatase TiO2 thin films: periodic B3LYP-D* calculations in 2D systems.
... Nesse sentido, o presente trabalho tem como objetivos determinar as energias de superfície do TiO 2 anatase por meio de cálculos DFT utilizando modelos periódicos bidimensionais ( sla[r] ...
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J. Braz. Chem. Soc. vol.22 número2
... derive electronic properties, such as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values, volume, molecular dipole moment (µ), and molecular electrostatic ...
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Braz. J. Pharm. Sci. vol.48 número3
... that electronic properties obtained were correlated with antioxidant activity in solution, being useful for the rational development of liquid pharmaceutical formulations but not for solid oral ...
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J. Braz. Chem. Soc. vol.25 número7
... the electronic properties of the passive film on the ISO NBR 5832-1 austenitic stainless steel and its pitting ...the electronic properties of the passive film on this material were evaluated ...
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Cerâmica vol.57 número342 a05v57n342
... structural properties of the used raw celadon ceramics and the other transition-metal ions of Cr, Cu, Zn in the celadon glazes ...and electronic properties of the Hizen celadons from the public ...
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Quím. Nova vol.40 número8
... pyridine and carbonyl carbon with band-gap of 0.165 eV. And the HOMO of compound 3 are localized on nepthyl moiety and LUMO are localized on pyridine ring with band-gap of 0.132 eV given in Figures 2S-4S in supporting ...
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Braz. J. Phys. vol.33 número2
... In our calculations we have found that for the pure alkali metals, the deviation of the EDOS from the free-electron parabola is rather small, and it increases somewhat on alloy- ing. The resistivity and thermopower agree ...
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Eclet. Quím. vol.33 número1
... Figure 1. Optimized PM3 structure of C 80 . Note that the dopant is replaced with carbon atom number 3. meta and para positions relative to the methylene group in order to show the effect of such struc- tural change on ...
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Eclet. Quím. vol.33 número1
... and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5- piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]- tetrahydro -furan-2 -yl)-5-methy l-1H- pyrimidine-2,4dione (AHE) ...
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J. Braz. Chem. Soc. vol.21 número11
... ultraviolet radiation. It is interesting to note that both HOMO and LUMO orbitals present nodes along the long molecular axis. We can see that the aryl substitution directly on the chalcogen does not have a greater ...
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Mat. Res. vol.18 número5
... optical properties were studied using the UV‑Visible transmission ...dielectric properties of the synthesized CuSe thin ilms were studied at different frequencies and different ...Further, electronic ...
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Braz. J. Phys. vol.34 número1
... introduction of a charge distribution representing the sur- rounding water molecules and the results indicate that the electronic properties of the embedded clusters can be com- pared with the ...
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Eclet. Quím. vol.34 número4
... be irrelevant in the interpretation of inhibitory ac- tivity of the ligands. Thus, the inhibition of human collagenase by the oxicans is better justiied by structurally speciic effects, dependent on their structure and ...
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Structural, electronic and transport properties of nanoscaled systems
... study electronic and transport properties in nano-scaled ...the electronic properties of a hexagonal island of boron nitrite (h- BN) embedded into graphene nanoribbons (GNRs) in both edge ...
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Density functional theory calculation of the electronic structure of Ba0.5Sr0.5TiO3: Photoluminescent properties and structural disorder
... the electronic structure of ordered and deformed asymmetric models for Ba .... Electronic properties are analyzed and the relevance of the present theoretical and experimental results on the ...
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Emergent properties from first principles: d0 magnetism and metal-insulator transitions
... physical properties this material is extensively used in coating of surfaces and in fabrication of biomechanical implants, for ...fluorescent properties in this ...these properties may be explained ...
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Manutenção Paperless
... com Electronic Flight ...das Electronic Flight Bags neste ...of Electronic Flight Bag Computing Devices, nascendo assim a primeira regulamentação focada na aprovação dos Electronic Flight Bags ...
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