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Luminescence and structural properties of Ca1-xZrO3:Eux: An experimental and theoretical approach
Sao Paulo State University. Institute of Chemistry (2022-04-11)The influence of Eu3+ cations in the host matrix of CaZrO3 was investigated by analyzing its luminescence and structural properties. The Ca1-xZrO3:Eux crystals (x = 0.01, 0.02, 0.04, and 0.08 mol%) were obtained by a simple ... -
Magnetic interactions in thiazyl-based magnets: The role of the charge and spin densities
International Union of Crystallography (2008)The crystal structure of the organic radical p-O2NC6F4CNSSN was determined at 20 K through a single-crystal neutron-diffraction experiment. It crystallises in the tetragonal space group P41212, unchanged from a previous ... -
Magnetic modulation of the tunneling between defects states in antidot superlattices
IOP Publishing (2012)We show theoretically that the tunnelling between properly designed defects in periodic antidot lattices can be strongly modulated by applied magnetic fields. Further, transport channels made up of linear arrangements of ... -
Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study
Elsevier (2018-09-15)The present study illustrates how density functional theory calculations can rationalize the surface structure and magnetism for the low-index (1 1 0), (1 0 1), (1 0 0), (0 0 1), (1 1 1), and (0 1 2) surfaces of MnTiO3. A ... -
Magnetophotoluminescence in GaAs/AlAs core-multishell nanowires: A theoretical investigation
American Physical Society (2015)The magnetophotoluminescence in modulation doped core-multishell nanowires is predicted as a function of photoexcitation intensity in nonperturbative transverse magnetic fields. We use a self-consistent field approach within ... -
Making waves: Wastewater-based surveillance of cannabis use
Elsevier Ltd (2024-03-25)Monitoring cannabis consumption holds great interest due to the increasing trend towards its legalization for both medicinal and recreational purposes, despite the potential risks and harms involved. Wastewater-based ... -
Manganese Defective Clustering: Influence on the Spectroscopic Features of Ceria-Based Nanomaterials
American Chemical Society (2023-07-21)The influence of manganese modification on the spectroscopic features of manganese-doped CeO2 systems synthesized by the microwave-assisted hydrothermal route and their correlation with the presence of O defective structures ... -
Mass spectrometric characterisation of a condensation product between porphobilinogen and indolyl-3-acryloylglycine in urine of patients with acute intermittent porphyria
Wiley (2015-07)We document the presence of a previously unknown species in the urine of patients with acute intermittent porphyria (AIP). The compound was fully characterised by liquid chromatography tandem mass spectrometry. Interpretation ... -
Mass spectrometric characterization of urinary toremifene metabolites for doping control analyses.
© 2011 Elsevier (2011-07)Toremifene is a selective estrogen receptor modulator included in the list of prohibited substances in sport by the World Anti-doping Agency. The aim of the present study was to investigate toremifene metabolism in humans ... -
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 ... -
Measurement and prediction of quantum coherence effects in biological processes
Royal Society of Chemistry (2015) -
Mechanism and plasticity of isochorismate pyruvate lyase: a computational study
American Chemical Society (2009)The isochorismate pyruvate lyase (IPL) from Pseudomonas aeruginosa, designated as PchB, catalyzes the transformation of isochorismate into pyruvate and salicylate, but it also catalyzes the rearrangement of chorismate into ... -
Mechanism of Antibacterial Activity via Morphology Change of α-AgVO3: Theoretical and Experimental Insights
American Chemical Society (2017)The electronic configuration, morphology, optical features, and antibacterial activity of metastable α-AgVO3 crystals have been discussed by a conciliation and association of the results acquired by experimental procedures ... -
Mechanism of glycoside hydrolysis: a comparative QM/MM molecular dynamics analysis for wild type and Y69F mutant retaining xylanases
Royal Society of Chemistry (2009)Computational simulations have been performed using hybrid quantum-mechanical/ molecular-mechanical potentials to investigate the catalytic mechanism of the retaining endo-b-1, 4-xylanase (BCX) from B. circulans. ... -
Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity
Royal Society of Chemistry (2021)The SARS-CoV-2 main protease (Mpro) is essential for replication of the virus responsible for the COVID-19 pandemic, and one of the main targets for drug design. Here, we simulate the inhibition process of SARS-CoV-2 Mpro ... -
Mechanism of photoluminescence in intrinsically disordered CaZrO3 crystals: First principles modeling of the excited electronic states
Elsevier (2017-10)CaZrO3 (CZO) powders obtained by the polymeric precursor method at 400 °C, and then, the samples were annealed at different temperatures (400, 600, 800, and 1000 °C) and characterized by X-ray diffraction, Raman and ... -
Mechanism of the catalytic gas-phase aldehyde production from trinuclear W3S4 complexes bearing W-OEt groups
Elsevier (2011)Collision induced dissociation experiments of the alkoxo [W3S4(dmpe)2(O)(OCH2CH3)]+ tungsten (IV) cation reveal that aldehyde elimination is the dominant reaction pathway. Complementary deuterium labelling experiments give ... -
Mechanism of the Catalytic Hydrodefluorination of Pentafluoropyridine by Group Six Triangular Cluster Hydrides Containing Phosphines: A Combined Experimental and Theoretical Study
American Chemical Society (2010-12-21)The catalytic hydrodefluorination (HDF) of pentafluoropyridine in the presence of arylsilanes is catalyzed by the tungsten and molybdenum(IV) cluster hydrides of formula [M3S4H3(dmpe)3]+, W-1+ for M = W and Mo-1+ for M = ... -
Metallic behavior in STO/LAO heterostructures with non-uniformly atomic interfaces
Elsevier (2020)The search for new and low-power switching devices involving the integration of semiconductor thin films is of interest, and has led to renewed research because such devices may exhibit innovative properties. Here, ...