Listar QFA_Articles por fecha de publicación
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Development and validation of a method to determine amoxicillin in physiological fluids using micellar liquid chromatography
Wiley-Blackwell (2008)A simple and robust method was developed for the routine identification and quantification of amoxicillin by micellar liquid chromatography. Amoxicillin, a β-lactamase inhibitor, is one of the most commonly prescribed ... -
Isospin phases of vertically coupled double quantum rings under the influence
American Physical Society (2008)Vertically coupled double quantum rings submitted to a perpendicular magnetic field B are addressed within the local spin-density-functional theory. We describe the structure of quantum ring molecules containing up to 40 ... -
Intercalation processes and diffusion paths of lithium ions in spinel-type structured Li1+xTi2O4: density functional theory study
American Physical Society (2008)Intercalation processes and corresponding diffusion paths of Li ions into spinel-type structured Li1+xTi2O4 0 x 0.375 are systematically studied by means of periodic density functional theory calculations for different ... -
Pesticide residues and transformation products in groundwater from a Spanish agricultural region on the Mediterranean Coast
Taylor & Francis (2008)An overview is given on the presence and changes over time of pesticide residues in groundwater from the Valencia region, one of the most important citrus cultivation sites of southern Europe. A multiresidue LC-MS/MS ... -
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 ... -
Determination of PBDEs in human breast adipose tissues by gas chromatography coupled to triple quadrupole mass spectrometry
Springer Verlag (2008)The potential of gas chromatography / tandem mass spectrometry with triple quadrupole analyzer for determination of 12 polybrominated diphenyl ethers in human breast tissues has been investigated. After extraction with ... -
A Quantum Mechanics / Molecular Mechanics Study of the Protein-Ligand Interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline
American Chemical Society (2008)O-glycoprotein 2-acetamino-2-deoxy-β-D-glucopyranosidase (O-GlcNAcase) hydrolyzes 2-acetamido-2-deoxy-β-D-glucopyranose (O-GlcNAc) residues of serine/threonine residues of modified proteins. O-GlcNAc is present in many ... -
Theoretical site-directed mutagenesis. The Asp168Ala mutant of L-Lactate Dehydrogenase
Royal Society (Gran Bretanya) (2008)The reduction of pyruvate to lactate catalyzed by the L-Lactate dehydrogenase has been studied in this paper by means of hybrid Quantum Mechanical / Molecular Mechanical simulations. A very flexible molecular model ... -
Photoluminescence spectroscopy of trions in quantum dots: A theoretical description
American Physical Society (2008)We present a full configuration-interaction study of the spontaneous recombination of neutral and singly charged excitons trions in semiconductor quantum dots from weak- to strong-coupling regimes. We find that the ... -
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 ... -
Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid
Elsevier (2008)For the isomerization of HOONO to nitric acid, a spin triplet reactive intermediate <sup>3</sup>HOONO<sup>*</sup> was identified on a two state reactivity (TSR) potential energy surface. This bi-radical is postulated as ... -
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 ... -
Theoretical Study of Catalytic Efficiency of a Diels–Alderase Catalytic Antibody: An Indirect Effect Produced During the Maturation Process
Wiley (2008-01)The Diels–Alder reaction is one of the most important and versatile transformations available to organic chemists for the construction of complex natural products, therapeutics agents, and synthetic materials. Given the ... -
Polymorphism in a π-Stacked 1,3,2-Dithiazolyl Radical: Pyridyl-1,3,2-Dithiazolyl
American Chemical Society (2008-01)Pyridyl-1,3,2-dithiazolyl PyDTA (1) has been synthesized and its electronic structure has been probed by cyclic voltammetry, electron paramagnetic resonance spectroscopy, and density functional theory calculations. The ... -
Theoretical study on the reaction mechanism of VO2 + with propyne in gas phase
American Chemical Society (2008-02)Possible molecular mechanisms of the gas-phase ion/molecule reaction of VO2+ in its lowest singlet and triplet states (1A1/3A‘ ‘) with propyne have been investigated theoretically by density functional theory (DFT) methods. ... -
Synthesis and Molecular and Electronic Structures of a Series of Mo3CoSe4 Cluster Complexes with Three Different Metal Electron Populations
American Chemical Society (2008-03)The synthesis, crystal structure, and magnetic properties of [Mo3(CoCO)Se4(dmpe)3Cl3] (1), [Mo3(CoCl)Se4(dmpe)3Cl3] (2), and [Mo3(CoCl)Se4(dmpe)3Cl3](TCNQ) ([2](TCNQ)) (dmpe = 1,2-bis(dimethylphosphanyl)ethane; TCNQ = ... -
Halogen Bonding Interactions of sym-Triiodotrifluorobenzene with Halide Anions: A Combined Structural and Theoretical Study
American Chemical Society (2008-06)Cocrystallization of 1,3,5-trifluoro-2,4,6-triiodobenzene (sym-TFTIB) with nBu4NX or Ph4PX (X = Cl−, Br−) afforded the 1:1 complex salts formulated as (sym-TFTIB)(nBu4NCl), (sym-TFTIB)(nBu4NBr), (sym-TFTIB)(Ph4PCl)(H2O)0.5 ... -
Theoretical Exploration of the Oxidative Properties of a [(trenMe1)CuO2]+ Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways
Wiley (2008-07)Singlet and triplet H-transfer reaction paths from CH and NH bonds were examined by means of DFT and spin-flip TD-DFT computations on the [(trenMe1)CuO2]+ adduct. The singlet energy surfaces allow its evolution towards ... -
A theoretical study of the catalytic mechanism of formate dehydrogenase
American Chemical Society (2008-07)A theoretical study of the hydride transfer between formate anion and nicotinamide adenine dinucleotide (NAD+) catalyzed by the enzyme formate dehydrogenase (FDH) has been carried out by a combination of two hybrid quantum ...