Listar QFA_Articles por fecha de publicación
-
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 ... -
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 ... -
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 ... -
Computational design of biological catalysts
Royal Society of Chemistry (2008)The purpose of this tutorial review is to illustrate the way to design new and powerful catalysts. The first possibility to get a biological catalyst for a given chemical process is to use existing enzymes that catalyze ... -
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 ... -
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 ... -
Insight into the mechanism of diazocompounds transformation catalyzed by hetero cuboidal clusters [Mo3CuQ4(MeBPE)3X4]+, (Q = S, Se; X = Cl, Br): The catalytically active species
Elsevier (2008)Two enantiomerically pure trinuclear compounds of formula (P)-[Mo3S4{(R,R)-Me–BPE}3Br3]Br and (P)-[Mo3Se4{(R,R)-Me–BPE}3Cl3]Cl, (P)-1b.Br and (P)-1c.Cl, respectively, have been synthesized in a good yield and a stereospecific ... -
Predicting an improvement of secondary catalytic activity of promiscuos isochorismate pyruvate pyase by computational design
American Chemical Society (2008)Improvement of the secondary catalytic activity of promiscuous enzymes can be guided by computational protein engineering. This methodology has been applied to isochorismate pyruvate lyase (IPL) that catalyzes isochorismate ... -
Heterometallic Cuboidal Clusters M3M‘Q4 (M = Mo, W; M‘= Sn, Pb, As, Sb; Q = S, Se): From Coordination Compounds to Supramolecular Adducts
American Chemical Society (2008)Reactions of the incomplete cuboidal clusters [M3Q4(acac)3(py)3]+ (M = Mo, W; Q = S, Se) with group 14 and 15 metal complexes with the s2p0 electronic configuration (AsPh3, SbPh3, SbCl3, SbI3, PbI3-, SnCl3-) led to heterometal ... -
Coupling of the Guanosine Glycosidic Bond Conformation and the Ribonucleotide Cleavage Reaction: Implications for Barnase Catalysis
Wiley-Blackwell (2008)To examine the possible relationship of guanine-dependent GpA conformations with ribonucleotide cleavage, two potential of mean force (PMF) calculations were performed in aqueous solution. In the first calculation, the ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ...