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High-pressure assisted sintering of Ti-20Si-10B and Ti-10Si-5B powders
(2012-11-26)
This work presents the structural characterization of Ti-10Si-5B and Ti-20Si-10B (at-%) alloys produced by high-pressure assisted sintering. Sintering was performed in air at 1100 and 1200°C for 60 s using pressure levels ...
High-pressure assisted sintering of Ti-20Si-10B and Ti-10Si-5B powders
(2012-11-26)
This work presents the structural characterization of Ti-10Si-5B and Ti-20Si-10B (at-%) alloys produced by high-pressure assisted sintering. Sintering was performed in air at 1100 and 1200°C for 60 s using pressure levels ...
Influence of the surface band structure on electron emission spectra from metal surfaces
(American Physical Society, 2014-04)
Electron distributions produced by grazing impact of fast protons on Mg(0001), Cu(111), Ag(111), and Au(111) surfaces are investigated, focusing on the effects of the electronic band structure. The process is described ...
Pairing and unpairing electron densities in organic systems: [1.1.1]Propellane case
(Elsevier, 2012-12-08)
We present a theoretical description of the case of the strained [1.1.1]propellane system by application of the local and nonlocal topological formalisms to the density decomposition into its effectively paired and unpaired ...
Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6
(American Chemical Society, 2014-05)
The synthesis and crystal structure evolution of the double perovskite Pb2YSbO6 is reported for the first time. The structure has been analyzed in the temperature range between 100 and 500 K by using a combination of ...
The correlation between electronic structure and antimalarial activity of alkoxylated and hydroxylated chalcones
(2013-06-11)
Chalcones have shown potential to several pharmacological applications including antimalarial properties. We employed multivariate data analysis to correlate the antimalarial activity with electronic structure descriptors ...
The correlation between electronic structure and antimalarial activity of alkoxylated and hydroxylated chalcones
(2013-06-11)
Chalcones have shown potential to several pharmacological applications including antimalarial properties. We employed multivariate data analysis to correlate the antimalarial activity with electronic structure descriptors ...
Density functional theory calculation of the electronic structure of Ba0.5Sr0.5TiO3: Photoluminescent properties and structural disorder
(2004-03-01)
First-principles quantum-mechanical techniques, based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models for Ba0.5Sr 0.5TiO3. Electronic ...