Listar Departament: Química Física i Analítica por título
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Elucidating the real-time Ag nanoparticle growth on a-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights
Royal Society of Chemistry (2015)Why and how Ag is formed when electron beam irradiation takes place on α-Ag2WO4 in a vacuum transmission electron microscopy chamber? To find an answer, the atomic-scale mechanisms underlying the formation and growth of ... -
Emission spectrum of quasiresonant laterally coupled quantum dots
American Physical Society (2011-12-21)We calculate the emission spectrum of neutral and charged excitons in a pair of laterally coupled InGaAs quantum dots with nearly degenerate energy levels. As the interdot distance decreases, a number of changes take place ... -
Emission State Structure and Linewidth Broadening Mechanisms in Type-II CdSe/CdTe Core–Crown Nanoplatelets: A Combined Theoretical–Single Nanocrystal Optical Study
American Chemical Society (2020-07-10)Type-II heterostructures are key elementary components in optoelectronic, photovoltaic, and quantum devices. The staggered band alignment of materials leads to the stabilization of indirect excitons (IXs), i.e., correlated ... -
Enantiomeric profiling of chiral illicit drugs in a pan-European study
Elsevier (2018)The aim of this paper is to present the first study on spatial and temporal variation in the enantiomeric profile of chiral drugs in eight European cities. Wastewater-based epidemiology (WBE) and enantioselective analysis ... -
Enantioselective synthesis of tungsten trimetallic cluster chalcogenides
Elsevier (2015-01)Excision of {W3Q7Br4}n (Q = S, Se) of polymeric phases using chiral diphosphines is a general procedure to synthesize optically pure trinuclear clusters. Chiral transfer from the enantiomerically pure diphosphines ... -
Engineering polycotton fiber surfaces, with an timicrobial activity against S. aureus, E. Coli, C. albicans and SARS-CoV-2
ScieniQ Publishers (2020-12-20)Pathogenic microorganisms are becoming a potential threat to the health of human beings and the environment worldwide. In this present study, we have developed a polycotton fiber, in which by incorporation and functionalization ... -
Enhancement of optical absorption by modulation of the oxygen flow of TiO2 films deposited by reactive sputtering
American Institute of Physics (AIP) (2012)Oxygen-deficient TiO2 films with enhanced visible and near-infrared optical absorption have been deposited by reactive sputtering using a planar diode radio frequency magnetron configuration. It is observed that the increase ... -
Ensemble-Averaged QM/MM Kinetic Isotope Effects for the SN2 Reaction of Cyanide Anions with Chloroethane in DMSO Solution
Wiley (2012-07)The existence of solvent fluctuations leads to populations of reactant-state (RS) and transition-state (TS) configurations and implies that property calculations must include appropriate averaging over distributions of ... -
Enzymatic Δ1-Dehydrogenation of 3-Ketosteroids—Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism
American Chemical Society (2021-07-02)Δ1-Dehydrogenation of 3-ketosteroids catalyzed by flavin adenine dinucleotide (FAD)-dependent 3-ketosteroid dehydrogenases (Δ1-KSTD) is a crucial step in steroid degradation and synthesis of several steroid drugs. The ... -
Enzyme Molecular Mechanism as a Starting Point to Design New Inhibitors: A Theoretical Study of O-GlcNAcase
ACS (2011-05)O-Glycoprotein 2-acetamino-2-deoxy-β-d-glucopyranosidase (O-GlcNAcase) hydrolyzes O-linked 2-acetamido-2-deoxy-β-d-glucopyranoside (O-GlcNAc) residues from post-translationally modified serine/threonine residues of ... -
Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods
American Chemical Society (2015)The promiscuous activity of the enzyme o-succinylbenzoate synthase (OSBS) from the actinobacteria Amycolatopsis is investigated by means of QM/MM methods, using both density functional theory and semiempirical Hamiltonians. ... -
"Eppur si muove" (yet it moves)
National Academy of Sciences (2011-09-13)In the 17th century, the problem of the relative movement of the Earth with respect to the sun was an issue of central importance, and in fact, the man who has been considered responsible for the birth of modern science ... -
Evaluation of biogenic amines in fish sauce by derivatization with 3,5-dinitrobenzoyl chloride and micellar liquid chromatography
Elsevier (2013-02)A simple, selective and sensitive method to quantify the biogenic amines cadaverine, 2-phenylethylamine, histamine and spermidine has been developed. The analytes were derivatized with 3,5-dinitrobenzoyl chloride and ... -
Evaluation of direct sample injection as a fast, no-sample handling, approach for the LC-MS/MS monitoring of pharmaceuticals in different water matrices
Elsevier (2023)The determination of drug residues in water, particularly in environmental water, is a hot topic due to the usual presence of these emerging contaminants in the aquatic environment and their potential negative impact ... -
Evaluation of Uncertainties Associated with the Determination of Community Drug Use through the Measurement of Sewage Drug Biomarkers
American Chemical Society (2013)The aim of this study was to integrally address the uncertainty associated with all the steps used to estimate community drug consumption through the chemical analysis of sewage biomarkers of illicit drugs. Uncertainty has ... -
Evidence for the formation of metallic In after laser irradiation of InP
AIP Publishing (2019-07-12)Structural and electronic changes induced by laser irradiation are currently of interest owing to the possibility to tune the mechanical, optical, and transport properties of the irradiated materials. In this work, we ... -
Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4′
Springer Berlin Heidelberg (2019)Quantum mechanical (QM) semiempirical methods (SMs), combined with molecular mechanics (MM) force fields, are extensively used in theoretical studies of enzymatic reactions. Despite being several orders of magnitude faster ... -
Exciton storage in type-ll quantum dots using the optical Aharonov-Bohm effect
AIP Publishing (2014-05-12)We investigate the bright-to-dark exciton conversion efficiency in type-II quantum dots subject to a perpendicular magnetic field. To this end, we take the exciton storage protocol recently proposed by Simonin and ... -
Excitonic Resonance in Semiconductor–Metal Nanohybrids
ACS (2011-07)We use a configuration interaction approach within the envelope function approximation to study the nature of the excitonic resonance in nanohybrids, composite nanoparticles (NPs) combining a semiconducting and a metallic ... -
Excitons in core-only, core-shell and core-crown CdSe nanoplatelets: Interplay between in-plane electron-hole correlation, spatial confinement, and dielectric confinement
American Physical Society (2017)Using semianalytical models we calculate the energy, effective Bohr radius, and radiative lifetime of neutral excitons confined in CdSe colloidal nanoplatelets (NPLs). The excitonic properties are largely governed by ...