Listar Departament: Química Física i Analítica por título
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A theoretical and experimental investigation of hetero- vs. homo-connectivity in barium silicates
Mineralogical Society of America (2022-04)Barium silicates may be found in contact aureoles and are used in several important technologies (e.g., LEDs). The BaO-SiO2 system stabilizes 13 crystalline phases with different silicate tetrahedral and connectivity ... -
A theoretical study of carbon–carbon bond formation by a Michael-type addition
Royal Society of Chemistry (2012)A theoretical study of the Michael-type addition of 1,3-dicarbonyl compounds to α,β-unsaturated carbonyl compounds has been performed in the gas phase by means of the AM1 semiempirical method and by density functional ... -
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 ... -
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 ... -
A theoretical study on the mechanism of the base-promoted decomposition of N-chloro,N-methylethanolamine
Royal Society of Chemistry (2009)The first step of the base-promoted decomposition of N-chloro,N-methylethanolamine in aqueous solution (CH3N(Cl)CH2CH2OH + HO- →imine + Cl- + H2O (+ CH2O)→amine + aldehyde) is investigated at the MP2/6-31++G(d,p) computing ... -
A theoretical study on the photoluminescence of SrTiO<sub>3</sub>
Elsevier (2010)This Letter deals with the assignment of photoluminescence (PL) emission spectra of SrTiO<sub>3</sub>. Ideal and distorted structures of SrTiO <sub>3</sub> model systems have been selected to localize and characterize at ... -
A Theoretical Study on the Pressure-Induced Phase Transitions in the Inverse Spinel Structure Zn2SnO4
ACS (2011-03)The structural and electronic properties of Zn2SnO4 under high pressure have been investigated using the density functional formalism under the nonlocal B3LYP approximation. We have determined its stability against ... -
A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction
Frontiers Media (2022)In this work, first-principles calculations by using density functional theory at the GFN-xTB level, are performed to investigate the relative stability and structural, electronic, and magnetic properties of bimetallic ... -
A three-dimensional adamantane-like nanoscopic cage built from four iodide-bridged triangular Mo3S7 cluster units
Royal Society of Chemistry (2009)Chemical oxidation of a Mo3S7 cluster featuring catecholate ligands, namely [Mo3S7(Cl4cat)3]2 (Cl4cat = tetrachlorocatecholate), allows the isolation of a unique nanoscopic molecular cage made of four iodide-bridged ... -
A Topological Study of the Decomposition of 6,7,8-Trioxabicyclo[3.2.2]nonane Induced by Fe(II): Modeling the Artemisinin Reaction with Heme
American Chemical Society (2010)We report a theoretical study on the electronic and topological aspects of the reaction of dihydrated Fe(OH)2 with 6,7,8-trioxabicyclo[3.2.2]nonane, as a model for the reaction of heme with artemisinin. A comparison is ... -
Acetone gas sensor based on α-Ag2WO4 nanorods obtained via a microwaveassisted hydrothermal route
Elsevier (2016)This manuscript addresses the synthesis of one-dimensional (1D) α-Ag2WO4 nanorod-like structures via a microwave-assisted hydrothermal method to be used as an acetone gas sensor. The nanorods showed excellent gas-sensing ... -
Activation of Secondary Metabolism in Citrus Plants Is Associated to Sensitivity to Combined Drought and High Temperatures
Frontiers Media (2017-01)Drought and heat stresses are two of the most frequent environmental factors that take place simultaneously in the field constraining global crop productivity. Metabolism reconfiguration is often behind the adaptation of ... -
Advances in the Development of SARS-CoV-2 Mpro Inhibitors
MDPI (2022-04-14)Since the outbreak of COVID-19, one of the strategies used to search for new drugs has been to find inhibitors of the main protease (Mpro) of the virus SARS-CoV-2. Initially, previously reported inhibitors of related ... -
Ag Nanoparticles/AgX (X=Cl, Br and I) Composites with Enhanced Photocatalytic Activity and Low Toxicological Effects
Wiley (2020-04-23)Periodic structures induced by electron irradiation are a unique phenomenon when electron beams irradiate on the surface of some materials. These periodic structures have potential for technological applications. However, ... -
Ag Nanoparticles/α-Ag2WO4 Composite Formed by Electron Beam and Femtosecond Irradiation as Potent Antifungal and Antitumor Agents
Nature Research (2019)The ability to manipulate the structure and function of promising systems via external stimuli is emerging with the development of reconfigurable and programmable multifunctional materials. Increasing antifungal and antitumor ... -
Ag2WO4 as a multifunctional material: Fundamentals and progress of an extraordinarily versatile semiconductor
Elsevier (2022-11-18)Silver tungstate (Ag2WO4) based materials are intensively studied because of their unique chemical and physical properties. Ag2WO4 polymorphs present discrete and intrinsically complex architectures due to a multifaceted ... -
Aharonov-Bohm oscillations and electron gas transitions in hexagonal core-shell nanowires with an axial magnetic field
American Physical Society (2015)We use spin-density-functional theory within an envelope function approach to calculate electronic states in a GaAs/InAs core-shell nanowire pierced by an axial magnetic field. Our fully three-dimensional quantum modeling ... -
Air-Stable, Well-Soluble AI2[Nb6Cl18] Cluster Compounds (AI = Organic Cation): A New Route for Preparation, Single-Crystal Structures, Properties, and ESI-Mass Spectra
Wiley (2016-04)Five niobium cluster compounds of the AI2[Nb6Cl18] type (AI = organic cation: [nPr4N]+, [nBu4N]+, [BMIm]+, [Ph4P]+, and [PPN]+) are obtained through treatment of [Nb6Cl14(H2O)4]·4H2O with excess of thionyl chloride in the ... -
alpha-Ag2-2xZnxWO4 (0 <= x <= 0.25) Solid Solutions: Structure, Morphology, and Optical Properties
American Chemical Society (2017-06)A theoretical study was elaborated to support the experimental results of the Zn-doped α-Ag2WO4. Theses α-Ag2–2xZnxWO4 (0 ≤ x ≤ 0.25) solid solutions were obtained by coprecipitation method. X-ray diffraction data indicated ... -
An easy and green assay to determine albendazole and ivermectin in veterinary preparations by micellar liquid chromatography
Wiley (2023-01-25)A procedure to determine albendazole and ivermectin in veterinary formulations, like tablet, bolus, oral suspensions, and injections by micellar liquid chromatography, has been developed. Sample preparation was a batch ...