Visualitzant QFA_Articles per títol
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Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modelling
American Institute of Physics (2007-07)The proper description of low-spin states of open-shell systems, which are commonly encountered in the field of bioinorganic chemistry, rigorously requires using multireference ab initio methodologies. Such approaches are ... -
SiO2-Ag Composite as a Highly Virucidal Material: A Roadmap that Rapidly Eliminates SARS-CoV-2
MDPI (2021-03-04)COVID-19, as the cause of a global pandemic, has resulted in lockdowns all over the world since early 2020. Both theoretical and experimental efforts are being made to find an effective treatment to suppress the virus, ...
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Site specific ligand substitution in cubane-type Mo3FeS44+ clusters: Kinetics and mechanism of reaction and isolation of mixed ligand Cl/SPh complexes
Royal Society of Chemistry (2010)The synthesis, crystal structure and solution characterization of the cubane-type [Mo3(FeCl)S4(dmpe)3Cl3] (1) (dmpe = 1,2-bis(dimethylphophane-ethane)) cluster are reported and the ligand substitution processes of chloride ... -
Slow Motion Analysis of Repetitive Tapping (SMART) Test: Measuring Bradykinesia in Recently Diagnosed Parkinson’s Disease and Idiopathic Anosmia
IOS Press (2021-10-12)Background:Bradykinesia is the defining motor feature of Parkinson’s disease (PD). There are limitations to its assessment using standard clinical rating scales, especially in the early stages of PD when a floor effect may ...
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SnO2 nanocrystals synthesized by microwave-assisted hydrothermal method: towards a relationship between structural and optical properties
Springer Netherlands (2012-02)The exploration of novel synthetic methodologies that control both size and shape of functional nanostructure opens new avenues for the functional application of nanomaterials. Here, we report a new and versatile approach ...
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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 ...
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Spatial and temporal assessment of crack cocaine use in 13 European cities through wastewater-based epidemiology
Elsevier (2022-07-25)Already in early 2000s, concerns have been growing in the EU about increasing use of cocaine and it is estimated that below 1% of the population administer the drug by smoking crack cocaine. New available data suggests ...
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Special issue in computational modeling on biological systems
Elsevier (2015-09-15)
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Spin-Crossing in the (Z)-Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration
American Chemical Society (2024-01-04)Semihydrogenation of internal alkynes catalyzed by the air-stable imidazolyl amino [Mo3S4Cl3(ImNH2)3]+ cluster selectively affords the (Z)-alkene under soft conditions in excellent yields. Experimental results suggest a ...
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Spin–orbit-induced hole spin relaxation in InAs and GaAs quantum dots
Institute of Physics (2013)We study the effect of valence band spin–orbit interactions (SOI) on the acoustic phonon-assisted spin relaxation of holes confined in quantum dots (QDs). Heavy hole–light hole (hh–lh) mixing and all the spin–orbit terms ...
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Spirulina application in food packaging: Gaps of knowledge and future trends
Elsevier (2023-02)Background: Conventional plastics have been widely applied in the food industry as packaging material because of their attractive characteristics, such as great mechanical resistance and moldability, as well as their ...
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Stability indicating MLC method for three novel deriviatives of zidovudine in aqueous and simulated gastric and intestinal fluids.
© 2011 Elsevier (2011-05)This work studies the stability of three new anti-HIV agents which were obtained by the association of zidovudine (AZT) with different amino acids, such as leucine (AZT-Leu) and valine (AZT-Val), and one with an acid group ...
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Stability of Prussian Blue films on ITO electrode. Effect of different anions
Elsevier (1993-02)Transformation of insoluble newly deposited Prussian Blue (PB) into the soluble structure stabilizes the film and allows its total oxidation to Prussian Yellow. The stability of PB films in electrochemical processes in ...
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Stability studies of rifampicin in plasma and urine of tuberculosis patients according to the European Medicines Agency Guidelines
Future Science (2019)Aim: The macrolide antibiotic rifampicin is prescribed against several infections, like tuberculosis disease. This drug decays to rifampicin quinone. Results/methodology: The biological fluids were diluted in a micellar ...
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Stereoselective recognition of the Ac-Glu-Tyr-OH dipeptide by pseudopeptidic cages
Royal Society of Chemistry (2015)Pseudopeptidic molecular cages are appealing receptors since they can display different polar and nonpolar interaction sites in a modular framework and a controlled disposition. Inspired by previous host– guest knowledge, ...
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Strain behavior of lanthanum modified BiFeO3 thin films prepoared via soft chemical method
American Institute of Physics (2008)Pure and lanthanum modified BFO LaxBi1−xFeO3, x=0.0, 0.08, 0.15, 0.30 thin films were fabricated on Pt 111 /Ti/SiO2 / Si substrates by the soft chemical method. The effect of La substitution on the structural and ...
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Strain in free standing CdSe/CdS core-shell nanorods
American Institute of Physics (AIP) (2012)The main characteristic strain trends in free-standing II–VI wurtzite semiconductor nanorods coated with a few-monolayers shell are reported. Calculations for different aspect ratios and shell thicknesses show that these ...
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Strain in Lattice-Mismatched CdSe-Based Core/Shell Nanoplatelets
American Chemical Society (2019-08-05)We investigate the role of stress arising between core and shell materials in colloidal CdSe/X hetero-nanoplatelets (X = ZnS, CdS, CdTe). The resulting strain distribution is calculated within the linear elastic regime and ...
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Strategies to Characterize Polar Organic Contamination in Wastewater: Exploring the Capability of High Resolution Mass Spectrometry
ACS (2014)Wastewater effluents contain a multitude of organic contaminants and transformation products, which cannot be captured by target analysis alone. High accuracy, high resolution mass spectrometric data were explored with ...
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Strong configuration mixing due to dielectric confinement in semiconductor nanorods
American Physical Society (2009)The interaction between electron-electron and electron-hole pairs in semiconductor nanorods embedded in dielectric media is investigated using a configuration-interaction method. Contrary to spherical quantum dots of similar ...
