Listar Departament: Química Física i Analítica por título
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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, ... -
Method development and validation for the determination of selected endocrine disrupting compounds by liquid chromatography mass spectrometry and isotope pattern deconvolution in water samples. Comparison of two extraction techniques
Royal Society of Chemistry (2016)In the present work two different extraction methodologies have been developed and validated for the determination of t-octylphenol and a technical mixture of nonylphenol (both, priority substances of EU water policy) and ... -
Micelar liquid chromatographic determination of carbaryl and 1-Naphthol in water, soil, and vegetables
Hindawi Publishing Corporation (2012)A liquid chromatographic procedure has been developed for the determination of carbaryl, a phenyl-N-methylcarbamate, and its main metabolite 1-naphthol, using a C18 column (250mm×4.6mm) with a micellar mobile phase and ... -
Micellar enhanced chromatographic separation of selected hazardous chemical present in hair dye and their detection in formulations and swab, including assessment of damage caused to cuticle of hair shaft
Elsevier (2023-07-10)Hydroquinone (HQ), resorcinol (RS), m-aminophenol (m-AMP) and p-phenylenediamine (p-PPD) are aromatic compounds which are generally used in hair dyes to provide different colours to hair. In European Union the concentrations ... -
Micellar liquid chromatography as a sustainable tool to quantify three statins in oral solid dosage forms
Elsevier (2023-04-20)A method based on micellar liquid chromatography has been developed to determine rosuvastatin, lovastatin and simvastatin in oral solid dosage forms. Samples were solved in mobile phase up to the target concentration, ... -
Micellar liquid chromatography determination of rivaroxaban in plasma and urine. Validation and theoretical aspects
Elsevier (2019-04)A Micellar Chromatographic method to determine rivaroxaban in plasma and urine has been developed. The samples were dissolved in the mobile phase (SDS 0.05 M – 1-propanol 12.5%, phosphate buffered at pH 7) and 20 μL directly ... -
Micellar liquid chromatography for the determination of some less prescribed benzodiazepines
Hindawi Publishing Corporation (2012)A simple chromatographic procedure is reported for the determination of some less prescribed but equally important benzodiazepines (Clotiazepam, clozapine and pinazepam) in serum. The optimization studies have been made ... -
Micellar Liquid Chromatography Recent Advances and Applications
Hindawi Publishing Corporation (2012-01)A practical liquid chromatographic method has been developed for the selective determination of the levels of spermine in anchovy sauce after derivatization with 3,5 dinitrobenzoyl chloride. The micellar liquid chromatographic ... -
Microwave-Driven Hexagonal-to-Monoclinic Transition in BiPO4: An In-Depth Experimental Investigation and First-Principles Study
American Chemical Society (2020-06-01)Present theoretical and experimental work provides an in-depth understanding of the morphological, structural, electronic, and optical properties of hexagonal and monoclinic polymorphs of bismuth phosphate (BiPO4). Herein, ... -
Microwave-hydrothermal synthesis of single-crystalline Co3O4 spinel nanocubes
The Royal Society of Chemistry (2013-07-29)An efficient microwave-hydrothermal (MAH) method has been developed for the synthesis of highly crystalline Co3O4 spinel nanocubes via beta-Co(OH)(2) without any surfactant assistance. The structure and surface chemical ... -
Minimization of dynamic effects in the evolution of dihydrofolate reductase
Royal Society of Chemistry (2016)Protein isotope labeling is a powerful technique to probe functionally important motions in enzyme catalysis and can be applied to investigate the conformational dynamics of proteins. Previous investigations have indicated ... -
Mixed correlation phases in elongated quantum dots
American Physical Society (2010-09-07)It is theoretically shown, within the local spin-density-functional theory framework, that inhomogeneous confining potentials in elongated, diluted N-electron quantum dots may lead to the formation of mixed phases in which ... -
Mixed-Metal Assemblies Based on Cyanide-Bridged Cubane-Type Mo3CuS4/Mo3S4 Clusters and Molybdenum Carbonyls
American Chemical Society (2009)The substitutional lability of Mo−Cl and Cu−Cl bonds in cubane-type Mo3CuS4 and incomplete cubane-type Mo3S4 clusters is exploited in an attempt to prepare cyanide-terminated complexes, namely [Mo3S4(CuCN)(dmpe)3Cl3]PF6 ... -
Mo3Q7 (Q = S, Se) Clusters Containing Dithiolate/Diselenolate Ligands: Synthesis, Structures, and Their Use as Precursors of Magnetic Single-Component Molecular Conductors
WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim (2013-05)The coordination chemistry of dithiolene and diselenolene ligands towards the all-selenium [Mo3Se7Br6]2– dianion has been investigated. Complexes (nBu4N)2[Zn(dmit)2] (dmit = 1,3-dithia-2-thioxo-4,5-dithiolate) and ... -
Modeling methods for studying post-translational and transcriptional modifying enzymes
Elsevier (2012)Biological catalysis is a complex chemical process that involves not only electronic reorganization in the substrate but also the reorganization of the catalyst. This complexity is even larger in the case of post-transcriptional ... -
Modeling the atomic-scale structure, stability, and morphological transformations in the tetragonal phase of LaVO4
Elsevier (2016)In this communication, a systematic study of the surface structure, including energy management during morphological transformations of tetragonal phase of LaVO4 , has been carried out. For this study, we combined ...