Visualitzant Departament: Química Física i Analítica per títol
-
A relationship between structural and electronic order–disorder effects and optical properties in crystalline TiO2 nanomaterials
Royal Society of Chemistry (2015)The focus of this paper is on the analysis of the structural and electronic order–disorder effects at long, medium and short ranges of titanium dioxide (TiO2) nanoparticles synthesized by the sol–gel process followed by ... -
A reliable analytical approach based on gas chromatography coupled to triple quadrupole and time-of-flight mass analyzers for the determination and confirmation of polycyclic aromatic hydrocarbons in complex matrices from aquaculture activities
Wiley-Blackwell (2009)The potential of gas chromatography coupled to tandem mass spectrometry (GC/MS/MS) with a triple quadrupole analyzer (QqQ) has been investigated for the quantification and reliable identi- fication of sixteen polycyclic ... -
A review on development of analytical methods to determine monitorable drugs in serum and urine by micellar liquid chromatography using direct injection
Elsevier (2016)Therapeutic drug monitoring is a common practice in clinical studies. It requires the quantification of drugs in biological fluids. Micellar liquid chromatography (MLC), a well-established branch of Reverse Phase-High ... -
A scalable electron beam irradiation platform applied for allotropic carbon transformation
Elsevier (2021-04-15)The design of solid-state materials whose properties and functions can be manipulated in a controlled manner by the application of electron beam irradiation is important in modern materials chemistry and physics. In this ... -
A simple variational quantum Monte Carlo-effective mass approach for excitons and trions in quantum dots
Elsevier (2021)A computational model is presented to calculate the ground state energy of neutral and charged excitons confined in semiconductor quantum dots. The model is based on the variational Quantum Monte Carlo method and effective ... -
A supramolecular hydrogel as a reusable heterogeneous catalyst for the direct aldol reaction
Royal Society of Chemistry (2009)An L-proline based supramolecular hydrogel is used as an efficient heterogeneous organocatalyst for the direct aldol reaction with high stereoselectivity (up to 90% ee) and recyclability (up to 3 runs). The reversible ... -
A survey based on the use of imidacloprid on green leafy vegetables in remotely located Sagar, India
National Institute of Science Communication and Information Resources (2022-02)The low literacy level of the vegetable growers in the selected region of India is responsible for the use of highly toxic organophosphate pesticides on green leafy vegetables. Although in the Indian market imidacloprid ... -
A Tale of Reactive Oxygen Species on the Ag3PO4(110) Surface
American Chemical Society (2023-12-07)Herein, we report a study of Ag3PO4 microcrystals in the accomplishment of their enhanced degradation process and bactericidal activity. Based on experimental results and density functional theory free energy profiles, we ... -
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 ...