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A DFT study of hydrogen storage in Zr(Cr0.5Ni0.5)2 Laves phase
(Pergamon-Elsevier Science Ltd, 2016-01)
Theoretical studies on the total energy, electronic structure and bond of Zr(Cr0.5Ni0.5) 2 intermetallic compound and its hydrides were performed using density functional calculations. The optimized c/a ratio was found in ...
A DFT Study of the Components of a Hf/HfO2/TiN three-layer stackEstudio DFT de los componentes de una interfaz de tres capas Hf/HfO2/TiN
(USFQ PRESS, departamento editorial de la Universidad San Francisco de Quito USFQ, 2013)
Ab initio comparative study of the Cu-In and Cu-Sn intermetallic phases in Cu-In-Sn alloys
(Elsevier Science Sa, 2012-11-25)
The present paper reports a comparative account of the structural, cohesive and thermodynamic stability properties of the binary intermetallic phases (IPs) occurring in the Cu-In and the Cu-Sn phase diagrams, both at low ...
From new simple aliphatic to aromatic heterocycles built from 2-chloroethylisocyanate
(Elsevier Science, 2013-10)
New routes for gas phase thermal reactions of 2-chloroethylisocyanate are presented. They can be tuned by simply changing the material of the reactor and the temperature. Many interesting products are formed, including ...
Ab initio study of the compound-energy modeling of multisublattice structures: the (hP6) Ni2In-type intermetallics of the Ni–In–Sn system
(Elsevier Science, 2014-01)
The thermodynamic modeling of non-stoichiometric, multisublattice intermetallic phases using the Compound-Energy Formalism (CEF) involves the determination of parameters representing the Gibbs energy (Gm) of binary compounds, ...
Vibrational studies of species derived from potent S(+) and R(-) ecstasy stimulant by using ab-initio calculations and the SQM approach
(AMG Transcend Association, 2020-12)
B3LYP/6-311++G** calculations and the scaled quantum mechanical force field (SQMFF) approach have been used to study the structures and vibrational spectra of three species derived from potent S(+) and R(-) ecstasy stimulant. ...
Experimental and First-Principles Theoretical Study of Structural and Electronic Properties in Tantalum-Doped In2O3 Semiconductor: Finding a Definitive Hyperfine Interaction Assignment
(American Chemical Society, 2016-03)
In this work we present an experimental and theoretical study from first-principles of the structural, electronic, and hyperfine properties of Ta-doped In2O3 semiconductor. The ab initio electronic structure calculations ...
Er3+ as marker for order-disorder determination in the PbTiO3 system
(Elsevier B.V., 2007-05-21)
Er3+ ions were added to the PbTiO3 network using the polymeric precursor method to characterize the order-disorder transformation found in this material by means of experimental and theoretical approach. The disordered and ...
Er3+ as marker for order-disorder determination in the PbTiO3 system
(Elsevier B.V., 2007-05-21)
Er3+ ions were added to the PbTiO3 network using the polymeric precursor method to characterize the order-disorder transformation found in this material by means of experimental and theoretical approach. The disordered and ...