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RISS 인기검색어
- 검색키워드
- 저자 : E. Otero (검색결과 5 건)
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Electronic excitations in molecular solids: bridging theory and experiment
Skelton, Jonathan M.,Lora da Silva, E.,Crespo-Otero, Rachel,Hatcher, Lauren E.,Raithby, Paul R.,Parker, Stephen C.,Walsh, Aron The Royal Society of Chemistry 2015 Faraday discussions Vol.177 No.-
<P>As the spatial and temporal resolution accessible to experiment and theory converge, computational chemistry is an increasingly powerful tool for modelling and interpreting spectroscopic data. However, the study of molecular processes, in particular those related to electronic excitations (<I>e.g.</I> photochemistry), frequently pushes quantum-chemical techniques to their limit. The disparity in the level of theory accessible to periodic and molecular calculations presents a significant challenge when modelling molecular crystals, since accurate calculations require a high level of theory to describe the molecular species, but must also take into account the influence of the crystalline environment on their properties. In this article, we briefly review the different classes of quantum-chemical techniques, and present an overview of methods that account for environmental influences with varying levels of approximation. Using a combination of solid-state and molecular calculations, we quantitatively evaluate the performance of implicit-solvent models for the [Ni(Et<SUB>4</SUB>dien)(η<SUP>2</SUP>-O,ON)(η<SUP>1</SUP>-NO<SUB>2</SUB>)] linkage-isomer system as a test case. We focus particularly on the accurate reproduction of the energetics of the isomerisation, and on predicting spectroscopic properties to compare with experimental results. This work illustrates how the synergy between periodic and molecular calculations can be exploited for the study of molecular crystals, and forms a basis for the investigation of more challenging phenomena, such as excited-state dynamics, and for further methodological developments.</P>
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Alba A. Trespalacios,William Otero,Jorge E. Caminos,Marcela M. Mercado,Jenny Ávila,Liliana E. Rosero,Azucena Arévalo,Raúl A. Poutou-Piñales,David Y. Graham 한국미생물학회 2013 The journal of microbiology Vol.51 No.4
Resistance of Helicobacter pylori to clarithromycin is the most common cause of treatment failure in patients with H. pylori infections. This study describes the MICs and the presence of 23S rRNA mutations of H. pylori isolates from Bogotá, D.C., Colombia. H. pylori were isolated from gastric biopsies from patients with functional dyspepsia. Clarithromycin susceptibility was investigated by agar dilution and strains were considered resistant if the MIC was ≥1 μg/ml. DNA sequences of the 23S rRNA gene of strains resistant and sensitive to clarithromycin were determined to identify specific point mutations. Clarithromycin resistance was present in 13.6% of patients by agar dilution. The A2143G,A2142G and A2142C mutations were found in 90.5, 7.1, and 2.4% of H. pylori strains with resistance genotype.The resistant phenotype was associated with 23S rRNA resistance genotype in 85.7% of isolates. The point mutations in 23S rRNA were well correlated with MICs values for clarithromycin.
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Precipitation Hardening and Corrosion Behavior of Friction Stir Welded A6005-TiB2 Nanocomposite
N. Abu‑warda,M. D. López,B. González,E. Otero,M. D. Escalera‑Rodríguez,S. Cruz,P. Rey 대한금속·재료학회 2021 METALS AND MATERIALS International Vol.27 No.8
Precipitation hardening and corrosion behavior of a friction stir welding (FSW) based on the aluminum alloy A6005 reinforcedwith TiB2nanoparticles have been studied. Mechanical alloying (MA) and hot extrusion techniques have beenemployed as processing route followed by FSW. Samples characterization has been performed by DSC and TEM, and precipitationstrengthening of the bulk samples and the FSW joint has been evaluated by micro-hardness tests after T6 thermaltreatment. TEM characterization revealed the presence of Mg–Si hardening phases, mainly of β′ phase, and dispersoids ofα-Al(FeMnCr)Si into the aluminum matrix. The results revealed that samples subjected to MA had less susceptibility toT6 thermal treatment and that the presence of nano-TiB2 reinforcement accelerates aging time. In addition, electrochemicaltests based on polarization tests have been performed in 3.5% NaCl solution to assess the effect of FSW process on corrosionbehavior. The FSW joint had worse corrosion behavior since the passive Al2O3film was not generated on the weldzone. SEM–EDS analysis revealed that pits nucleated mainly in sites with a higher presence of Fe contaminant which actscathodically with respect to the aluminum matrix, producing galvanic corrosion.
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A. Díaz Lantada,P. Lafont Morgado,J.M. Munoz-Guijosa,J.L. Muñoz Sanz,J. Echávarri Otero,E. Chacón Tanarro,E. De la Guerra Ochoa 국제구조공학회 2014 Smart Structures and Systems, An International Jou Vol.14 No.4
The combined use of smart materials, complementing each others' characteristics and resultingin devices with optimised features, is providing new solutions in many industries. The use of ingeniouscombinations of smart materials has led to improvements in actuation speed and force, signal-to-noise ratio,sensor precision and unique capabilities such as self-sensing self-healing systems and energy autonomy. Thismay all give rise to a revival for numerous families of smart materials, for which application proposals hadalready reached a stationary situation. It may also provide the boost needed for the definitive industrialsuccess of many others. This study focuses on reviewing the proposals, preliminary studies and successcases related to combining smart materials to obtain multifunctional, improved systems. It also examines themost outstanding applications and fields for the combined use of these smart materials. We will also discussrelated study areas which warrant further research for the development of novel approaches for demandingapplications.
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Diaz Lantada, A.,Lafont Morgado, P.,Munoz-Guijosa, J.M.,Munoz Sanz, J.L.,Echavarri Otero, J.,Chacon Tanarro, E.,De la Guerra Ochoa, E. Techno-Press 2014 Smart Structures and Systems, An International Jou Vol.14 No.4
The combined use of smart materials, complementing each others' characteristics and resulting in devices with optimised features, is providing new solutions in many industries. The use of ingenious combinations of smart materials has led to improvements in actuation speed and force, signal-to-noise ratio, sensor precision and unique capabilities such as self-sensing self-healing systems and energy autonomy. This may all give rise to a revival for numerous families of smart materials, for which application proposals had already reached a stationary situation. It may also provide the boost needed for the definitive industrial success of many others. This study focuses on reviewing the proposals, preliminary studies and success cases related to combining smart materials to obtain multifunctional, improved systems. It also examines the most outstanding applications and fields for the combined use of these smart materials. We will also discuss related study areas which warrant further research for the development of novel approaches for demanding applications.
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