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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
Tuning the tunnel coupling of quantum dot molecules with longitudinal magnetic fields
American Institute of Physics (2008)We show that the energy splitting between the bonding and antibonding molecular states of holes in vertically stacked quantum dots can be tuned using longitudinal magnetic fields. With increasing field, the energy splitting ... -
Fast determination of toxic diethylene glycol in toothpaste by ultra-performance liquid chromatography–time of flight mass spectrometry
Springer Verlag (2008)A rapid method for determining diethylene glycol (DEG) in toothpaste based on the use of ultraperformance liquid chromatography (UPLC) coupled to time-of-flight mass spectrometry (TOF-MS) has been developed. The method ... -
An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions
Springer Verlag (2008)A set of four reactions, XCH3+X− (X=F, Cl, Br) and ClSiH3+Cl−, is investigated by means of the joint use of the electron localization function (ELF) and catastrophe theory (CT) analysis in order to obtain newinsights ... -
Characteristic molecular properties of one-electron double quantum rings under magnetic fields
Institute of Physics (2008)The molecular states of conduction electrons in laterally coupled quantum rings are investigated theoretically. The states are shown to have a distinct magnetic field dependence, which gives rise to periodic fluctuations ...