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Experimental and Theoretical Correlation of Modulated Architectures of β-Ag2MoO4 Microcrystals: Effect of Different Synthesis Routes on the Morphology, Optical, Colorimetric, and Photocatalytic Properties
(Springer, 2022-11-27)
In this paper, the effect of different synthesis methods, such as controlled precipitation (CP), sonochemical, hot solution ion injection with fast cooling, and conventional hydrothermal in obtaining beta-disilver molybdate ...
Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods
(American Chemical Society, 2015)
The promiscuous activity of the enzyme o-succinylbenzoate synthase (OSBS) from the actinobacteria Amycolatopsis is investigated by means of QM/MM methods, using both density functional theory and semiempirical Hamiltonians. ...
Maternal transfer of organochlorine compounds to oocytes in wild and farmed gilthead sea bream (Sparus aurata)
(Elsevier, 2008)
To investigate the transfer of lipophilic organochlorine compounds to the gonads in gilthead sea bream females, liver and oocytes from wild and farmed females, just before spawning, were analysed by gas chromatography ...
Capabilities of microbore columns coupled to inductively coupled plasma mass spectrometry in speciation of arsenic and selenium
(Elsevier, 2008)
The performance of microHPLC-microconcentric nebulizer-inductively coupled plasma-mass spectrometry (ICP-MS) coupling for the simultaneous determination of As(III), As(V), monomethylarsenic acid (MMA), dimethylarsinic acid ...
Proton transport catalysis in intramolecular rearrangements: A density functional theory study
(Elsevier, 2008)
Experimental observations show that for the gas phase isomerization of protonated molecules, a third body can transport a proton from a high-energy site to a lower energy-site of the substrate, thereby catalyzing the ...
Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25
(American Chemical Society, 2018-11)
In this paper, we present a combined experimental and theoretical study to disclose, for the first time, the structural, electronic, and optical properties of Ca10V6O25 crystals. The microwave-assisted hydrothermal (MAH) ...
Computational procedure to an accurate DFT simulation to solid state systems
(Elsevier, 2019-12)
The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform ...
El análisis de aguas residuales con fines epidemiológicos: presente y futuro en España
(Asociación Española de Estudio en Drogodependencias, AESED, 2020)
El análisis de aguas residuales con fines epidemiológicos es actualmente una herramienta fiable y comple-mentaria a las metodologías basadas en indicadores tradicionales para el control de diferentes sustancias entre las ...
A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow
(Royal Society of Chemistry, 2018)
A comprehensive theoretical investigation of the thermal Claisen rearrangement
of allyl vinyl ether (AVE) to allylacetaldehyde has been carried out. We present the use of
the electron localization function (ELF) to monitor ...
Sonochemical degradation of antibiotics from representative classes-Considerations on structural effects, initial transformation products, antimicrobial activity and matrix
(Elsevier, 2019)
In this work, the sonochemical treatment (at 354 kHz and 88 W L-120 ) of six relevant antibiotics belonging to fluoroquinolones (ciprofloxacin and norfloxacin), penicillins (oxacillin and cloxacillin) and cephalosporins ...