Listar QFA_Articles por fecha de publicación
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Efecto de la fenformina sobre la corrosión electroquímica del hierro
Instituto Español de Corrosión y Protección (1991)Voltammetry provides quick information about the evolution of the iron electrodes subjected to different chemical treatments. Temporarily the dichromate protects it in acid medium whereas the protective action of the ... -
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 ... -
Electrostatic Contributions to Protein Stability and Folding Energy
Federation of European Biochemical Societies (2007-05-15)The ability to predict the thermal stability of proteins based on their corresponding sequence is a problem of great fundamental and practical importance. Here we report an approach for calculating the electrostatic ... -
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 ... -
On the relationship between thermal stability and catalytic power of enzymes
ACS Publications (2007-12-25)The possible relationship between the thermal stability and the catalytic power of enzymes is of great current interest. In particular, it has been suggested that thermophilic or hyperthermophilic ... -
The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase
Taylor & Francis (2008)Hybrid quantum mechanics / molecular mechanics (QM/MM) calculations provide a mechanism for studying enzyme catalysed reactions at the molecular level. Here, through applications on the chorismate to prephenate rearrangement ... -
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 ... -
Investigation of pesticide metabolites in food and water by LC-TOF-MS
Elsevier (2008)We illustrate the potential of liquid chromatography with (quadrupole) time-of-flight mass spectrometry [LC-(Q)TOF-MS] in investigating the presence of pesticide metabolites in food and water samples. The higher polarity ... -
Biomagnification of organochlorine pollutants in farmed and wild gilthead sea bream (Sparus aurata) and stable isotope characterization of the trophic chains
Elsevier (2008)Organochlorine pollutants (pesticides and polychlorinated biphenyls) were analysed in farmed and wild gilthead sea bream (Sparus aurata) tissues (white muscle and liver) from the Western Mediterranean (Spain) and in their ... -
A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid
(2008)Integrase (IN) is one of the three human immunodeficiency virus type 1 (HIV-1) enzymes essential for effective viral replication. Recently, mutation studies have been reported that have shown that a certain degree of viral ... -
Rapid non-target screening of organic pollutants in water by ultraperformance liquid chromatography coupled to time-of-light mass spectrometry
Elsevier (2008)We show the potential of ultra-performance liquid chromatography (UPLC) coupled to time-of-flight mass spectrometry (TOF-MS) for screening of non-target organic pollutants in water samples. The great accuracy and the ... -
Detection and characterization of anabolic steroids in doping analysis by LC-MS
Elsevier (2008)The detection of target anabolic steroids in doping analysis has generally been performed by gas chromatography combined with mass spectrometry (GC-MS). However, liquid chromatography combined with tandem mass spectrometry ... -
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 ... -
Anserine and carnosine determination in meat samples by pure micellar liquid chromatography
Elsevier (2008)Anserine and carnosine, which are both imidazole dipeptides, are natural antioxidants that are present in some types of meat. A pure micellar liquid chromatographic procedure was developed using a micellar mobile phase of ... -
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 ... -
A DFT study of methanol dissociation on isolated vanadate groups
Elsevier (2008)Molecular and dissociative adsorption processes of methanol on isolated vanadate groups have been studied by means of density functional theory calculation at the B3LYP computing level. The catalyst is represented by an ... -
Investigating the presence of organochlorine pesticides and polychlorinated biphenyls in wild and farmed gilthead sea bream (Sparus aurata) from the Western Mediterranean sea
Elsevier (2008)The presence of organochlorine pesticides and polychlorinated biphenyls in wild and farmed gilthead sea bream (Sparus aurata) from the Western Mediterranean, Spain, is investigated. These pollutants were determined in white ... -
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 ... -
Towards understanding of magnetic interactions within a series of tetrathiafulvalene- conjugated- verdazyl diradical cation system: a density funtional theory study
Royal Society of Chemistry (2008)The intramolecular magnetic exchange coupling constants (J) for a series of tetrathiafulvalene (TTF) and verdazyl diradical cations connected by a range of p conjugated linkers have been investigated by means of methodology ... -
Magnetic interactions in thiazyl-based magnets: The role of the charge and spin densities
International Union of Crystallography (2008)The crystal structure of the organic radical p-O2NC6F4CNSSN was determined at 20 K through a single-crystal neutron-diffraction experiment. It crystallises in the tetragonal space group P41212, unchanged from a previous ...