Listar QFA_Articles por fecha de publicación
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Assessment of the health and antioxidant trade-off in gilthead sea bream (Sparus aurata L.) fed alternative diets with low levels of contaminants
Elsevier (2009)The aim of the present work was to analyze the effect of partial and total replacement of fish oil (FO) by a blend of vegetable oils on the health and antioxidant status of gilthead sea bream (Sparus aurata L.) fed primarily ... -
Molecular recognition in Mn-catalyzed C–H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective
Royal Society of Chemistry (2009)Experimental studies have shown that the C–H oxidation of Ibuprofen and methylcyclohexane acetic acid can be carried out with high selectivities using [(terpy’)Mn(OH2)(μ-O)2Mn(OH2)(terpy’)]3+ as catalyst, where terpy’ is ... -
Combined Use of GC-TOF MS and UHPLC-(Q)TOF MS To Investigate the Presence of Nontarget Pollutants and Their Metabolites in a Case of Honeybee Poisoning
American Chemical Society (2009)The combined use of gas chromatography (GC) and ultrahigh-pressure liquid chromatography (UHPLC), both coupled to time-of-flight mass spectrometry (TOF MS), has been explored in this work for the investigation of several ... -
Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects
American Chemical Society (2009)We have studied the alkaline hydrolysis of p-nitrophenylmethylphosphate (p-NPmP) in aqueous solution by means of polarizable continuum models and by hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods. The ... -
Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase
American Chemical Society (2009)The reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase is analyzed by means of hybrid QM/MM simulations. A recently developed semiempirical Hamiltonian, AM1/d-PhoT, which takes into account the d ... -
Seasonal Trends and Tissue Distribution of Organochlorine Pollutants in Wild and Farmed Gilthead Sea Bream ( Sparus aurata ) from the Western Mediterranean Sea and Their Relationship with Environmental and Biological Factors
Springer-Verlag (2009)Seasonal trends and tissue distribution of organochlorine pesticides (OCPs) and polychlorinated biphenyls (PCBs) in gilthead sea bream (Sparus aurata) samples from the Western Mediterranean were investigated. Hexane extracts ... -
Excitons, Biexcitons, and Trions in CdSe Nanorods
American Chemical Society (2009)We calculate the recombination energies and probabilities of neutral excitons (X), singly charged excitons (X±), and biexcitons (XX) in CdSe quantum dots of variable length. For spherical dots the relative position of the ... -
QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step
American Chemical Society (2009)Thymidylate synthase (TS) is an enzyme that catalyzes a complex cascade of reactions. A theoretical study of the reduction of an exocyclic methylene intermediate by hydride transfer from the 6S position of 5,6,7,8-tetrahydrofolate ... -
GC-MS/MS multi-residue method for the determination of organochlorine pesticides, polychlorinated biphenyls and polybrominated diphenyl ethers in human breast tissues
Wiley (2009)In this work, a multiresidue method for the quantification and confirmation of around 30 organohalogenated compounds in human breast tissue samples has been developed. Analytes tested included organochlorine (OC) (pesticides ... -
Use of ultra-high-pressure liquid chromatography–quadrupole time-of-flight MS to discover the presence of pesticide metabolites in food samples
Wiley (2009)In this paper we illustrate the use of two different methodologies to investigate the presence of pesticide metabolites in parent pesticide-positive food samples, using ultra-high-pressure liquid chromatography coupled to ... -
Dioxygen Activation by Mononuclear Copper Enzymes: Insights from a Tripodal Ligand Mimicking Their CuM Coordination Sphere
American Chemical Society (2009)A mononuclear cuprous complex is proposed as a novel in silico model for the CuM active site of noncoupled copper monooxygenases. To the best of our knowledge, it is one of the first biomimicking models that allows one to ... -
Unprecedented Solvent-Assisted Reactivity of Hydrido W3CuS4 Cubane Clusters: The Non-Innocent Behaviour of the Cluster-Core Unit
Wiley (2009)Opening the cluster core: Substitution of the chloride ligand in the novel cationic cluster [W3CuS4H3Cl(dmpe)3]+ (see figure; dmpe=1,2-bis(dimethylphosphino)ethane) by acetonitrile is promoted by water addition. Kinetic ... -
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 ... -
Column classification and selection for the determination of antibiotics by micellar liquid chromatography
Taylor & Francis (2009)Seven commercially available: Zorbax C18, Kromasil C18, C8, cyano, phenyl, monolithic and amino stationary phases columns, have been characterized and classified into broadly similar types to simplify column choice. The ... -
A supramolecular hydrogel as a reusable heterogeneous catalyst for the direct aldol reaction
Royal Society of Chemistry (2009)An L-proline based supramolecular hydrogel is used as an efficient heterogeneous organocatalyst for the direct aldol reaction with high stereoselectivity (up to 90% ee) and recyclability (up to 3 runs). The reversible ... -
From quantum dots to quantum wires: electronic structure of semiconductor nanorods
American Physical Society (2009)The transition bridge between zero-dimensional quantum dots and one-dimensional quantum wires is explored theoretically by means of the construction of the addition energy spectra of nanorods with different lengths. Spin ... -
Electrospray Ionization Based Methods for the Generation of Polynuclear Oxo- and Hydroxo Group 6 Anions in the Gas-Phase
Springer Verlag (2009)Electrospray ionization (ESI) of the Lindqvist (n-Bu4N)2[M6O19] (M = Mo, W) polioxometalates provides a straightforward entry for the generation of an assortment of oxo- and hydroxo anions in the gas-phase. In particular, ... -
Mixed-Metal Assemblies Based on Cyanide-Bridged Cubane-Type Mo3CuS4/Mo3S4 Clusters and Molybdenum Carbonyls
American Chemical Society (2009)The substitutional lability of Mo−Cl and Cu−Cl bonds in cubane-type Mo3CuS4 and incomplete cubane-type Mo3S4 clusters is exploited in an attempt to prepare cyanide-terminated complexes, namely [Mo3S4(CuCN)(dmpe)3Cl3]PF6 ... -
A reliable analytical approach based on gas chromatography coupled to triple quadrupole and time-of-flight mass analyzers for the determination and confirmation of polycyclic aromatic hydrocarbons in complex matrices from aquaculture activities
Wiley-Blackwell (2009)The potential of gas chromatography coupled to tandem mass spectrometry (GC/MS/MS) with a triple quadrupole analyzer (QqQ) has been investigated for the quantification and reliable identi- fication of sixteen polycyclic ...