Listar QFA_Articles por fecha de publicación
-
Toward an Understanding of Intermediate- and Short-Range Defects in ZnO Single Crystals. A Combined Experimental and Theoretical Study
American Chemical Society (2008-07)A joint use of experimental and theoretical techniques allows us to understand the key role of intermediate- and short-range defects in the structural and electronic properties of ZnO single crystals obtained by means of ... -
Theoretical third-order hyperpolarizability of paratellurite from the finite field perturbation method
American Chemical Society (2008-08)Density functional theory was used to estimate the third-order hypersusceptibility χ(3) of the α-TeO2 paratellurite (as a model structure for TeO2 glass) and the same value for α-SiO2 cristobalite (as a model structure for ... -
Density Functional Theory Study on the Structural and Electronic Properties of Low Index Rutile Surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 Composite Systems
American Chemical Society (2008-08)The present study is concerned with the structural and electronic properties of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. Periodic quantum mechanical method with density functional theory at the B3LYP level ... -
Trinuclear Mo3S7 Clusters Coordinated to Dithiolate or Diselenolate Ligands and Their Use in the Preparation of Magnetic Single Component Molecular Conductors
American Chemical Society (2008-09)A general route for the preparation of a series of dianionic Mo3S7 cluster complexes bearing dithiolate or diselenolate ligands, namely, [Mo3S7L3]2− (where L = tfd (bis(trifluoromethyl)-1,2-dithiolate) (42−), bdt ... -
A theoretical study on the decomposition mechanism of artemisinin
Elsevier (2008-09)A theoretical study on the artemisinin decomposition mechanism is reported. The suggested pathways have been reproduced and the appearance of the final products can be explained in a satisfactory way. In addition, several ... -
On the relationship between folding and chemical landscapes in enzyme catalysis
National Academy of Sciences (2008-09-16)Elucidating the relationship between the free energy landscape of enzymes and their catalytic power has been one of the challenges of modern enzymology. The present work explores this issue by using a simplified folding ... -
Intrinsic gas-phase reactivity toward methanol of trinuclear tungsten W3S4 complexes bearing W-X (X=Br, OH) groups
American Chemical Society (2008-11)Electrospray ionization (ESI) tandem mass spectrometry is used to investigate the gas-phase dissociation of trinuclear sulfide W3S4 complexes containing three diphosphane ligands and three terminal bromine atoms, namely, ... -
Searching for anthropogenic contaminants in human breast adipose tissues using gas chromatography-time-of-flight mass spectrometry
John Wiley & Sons (2008-12)The potential of GC-TOF MS for screening anthropogenic organic contaminants in human breast adipose tissues has been investigated. Initially a target screening was performed for a list of 125 compounds which included ... -
Photoluminescence in quasi-amorphous Pb0.8X0.2Zr0.53Ti0.47O3 (X = Ca, Sr and Ba) powders: An optical and structural study
Elsevier (2009)Crystalline and quasi-amorphous PZT and PZT:X (X = Ca, Sr and Ba) powders were obtained by the polymeric precursor method. Electron paramagnetic resonance (EPR) and photoluminescence (PL) data suggest that the presence of ... -
Photoluminescent behavior of SrZrO<sub>3</sub>/SrTiO<sub>3</sub> multilayer thin films
Elsevier (2009)A detailed investigation was made into the origin of photoluminescence in an alternate multilayer system of SrZrO<sub>3</sub> (SZO) and SrTiO<sub>3</sub> (STO) thin films. XRD and room-temperature PL studies revealed a ... -
Countercurrent chromatography: People and applications
Elsevier (2009)The scientific literature was scanned for the published research articles dealing with countercurrent chromatography (CCC) over the time period 1980-May 2008. The search returned 1638 articles that were analyzed focussing ... -
Retention mechanisms in micellar liquid chromatography
Elsevier (2009)Micellar liquid chromatography (MLC) is a reversed-phase liquid chromatographic (RPLC) mode with mobile phases containing a surfactant (ionic or non-ionic) above its critical micellar concentration (CMC). In these conditions, ... -
Submicellar and micellar reversed-phase liquid chromatographic modes applied to the separation of β-blockers
Elsevier (2009)The behaviour of a reversed-phase liquid chromatographic (RPLC) system (i.e. elution order, resolution and analysis time), used in the analysis of β-blockers with acetonitrile-water mobile phases, changes drastically upon ... -
Screening and monitoring antiretrovirals and antivirals in the serum of acquired immunodeficiency syndrome patients by micellar liquid chromatography
Elsevier (2009)Thirteen different antiretrovirals are commonly used in hospital protocols for suppressing the activity of the human immunodeficiency virus (HIV) and associated opportunistic diseases in patients with acquired immunodeficiency ... -
Analysis of omeprazole and its main metabolites by liquid chromatography using hybrid micellar mobile phases
Elsevier (2009)Omeprazole is a selective inhibitor of gastric acid secretion and is one of the most widely prescribed drugs internationally. A chromatographic procedure that uses micellar mobile phases of sodium dodecyl sulphate and ... -
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 ... -
Simultaneous ultra-high-pressure liquid chromatography-tandem mass spectrometry determination of amphetamine and amphetamine-like stimulants, cocaine and its metabolites, and a cannabis metabolite in surface water and urban wastewater
Elsevier (2009)An ultra-high-pressure liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) method has been developed for the simultaneous quantification and confirmation of 11 basic/acidic illicit drugs and relevant metabolites ... -
A QM/MM study of the reaction mechanism for the 3′-processing step catalyzed by HIV-1 integrase
Elsevier (2009)Integrase (IN) is one of the three human immunodeficiency virus type 1 enzymes (HIV-1) essential for effective viral replication. This viral enzyme is involved in the integration of HIV DNA into host chromosomal DNA. In ... -
Application of multiple headspace-solid-phase microextraction followed by gas chromatography-mass spectrometry to quantitative analysis of tomato aroma components
Elsevier (2009)The objective of this paper is to investigate the potential of multiple headspace-solid-phase microextraction (MHS-SPME) for the determination of volatile compounds in complex matrix samples. A method based on MHS-SPME for ...