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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)
Vibrational Frequencies of Cerium-Oxide-Bound CO: A Challenge for Conventional DFT Methods
(American Physical Society, 2020-12)
In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of adsorbed carbon monoxide (CO) can be used as a ...
DFT Study on Ce-Doped Anatase TiO2: Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen Vacancy Formation
(Amer Chemical Soc, 2014-05-08)
A systematic study of TiO2 anatase, Ce-doped TiO2 anatase with 2.8 and 5.6% dopant concentration and of the systems resulting from oxygen vacancy formation has been carried out by means of periodic density functional theory ...
Combining Monte Carlo simulation and density-functional theory to describe the spectral changes of Na(2) in liquid helium
(AMER PHYSICAL SOC, 2011)
Spectral changes of Na(2) in liquid helium were studied using the sequential Monte Carlo-quantum mechanics method. Configurations composed by Na(2) surrounded by explicit helium atoms sampled from the Monte Carlo simulation ...
Hipoalbuminemia como factor asociado a peritonitis bacteriana espontánea en cirróticos del Hospital Lazarte
(Universidad Privada Antenor Orrego - UPAO, 2018)
Objetivo: Determinar si existe asociación entre la hipoalbuminemia y la peritonitis
bacteriana espontánea (PBE) en pacientes con cirrosis hepática en el Hospital Víctor
Lazarte Echegaray en el período comprendido entre ...
Investigação teórica de materiais multiferróicos
(Universidade Estadual de Ponta GrossaBrasilDepartamento de QuímicaPrograma Associado de Pós-Graduação em Química - DoutoradoUEPG, 2019)
Theoretical study of the stoichiometric and reduced Ce-Doped TiO2 anatase (001) surfaces
(Amer Chemical Soc, 2015-03-05)
The effects of Ce doping (2.6%) on the oxygen vacancy (V-O) formation energy (Et) and the electronic structure of the anatase TiO2(001) surface were studied by ineans of periodic density functional calculations within the ...
IR and NMR spectroscopic correlation of enterobactin by DFT
(Elsevier, 2018-06)
Emerging and re-emerging epidemic diseases pose an ongoing threat to global health. Currently, Enterobactin and Enterobactin derivatives have gained interest, owing to their potential application in the pharmaceutical ...