Listar QFA_Articles por título
-
Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)-2-Cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl Acetate Derivatives
American Chemical Society (2020-09-08)This study is focused on describing the molecular mechanism beyond the molecular picture provided by the evolution of molecular orbitals, valence bond structures along the reaction progress, or conceptual density functional ... -
Deciphering the molecular mechanism of intramolecular reactions from the perspective of bonding evolution theory
MDPI (2022-06-28)The molecular mechanisms of three intramolecular rearrangements (I, the rearrangement of allyloxycycloheptatriene to yield tricyclic ketones; II, the cycloaddition of a nitrone-alkene to render two tricyclic isoxazolidines; ... -
Degradation of seventeen contaminants of emerging concern in municipal wastewater effluents by sonochemical advanced oxidation processes
Elsevier (2019)The simultaneous degradation of seventeen emerging concern pollutants in effluent from the municipal wastewater treatment plant (MWTP) of Bogotá-Colombia was studied using high frequency ultrasound (375 kHz). The considered ... -
Delocalized image surface states in defects free SiO2 hollow nanospheres
American Institute of Physics (2008)Delocalized image surface states in free-standing hollow silica nanospheres populated with one or two electrons or an exciton are theoretically predicted for a wide range of internal radii and shell thicknesses. The ... -
Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster
Wiley (2010-10)Density functional theory was used to study the mechanism for the oxidation of methanol to formaldehyde. A vanadium oxide cluster O[DOUBLE BOND]V(OH)3 has been utilized to represent the catalytic system under hydrated ... -
Density Functional Theory Study on the Structural and Electronic Properties of Low Index Rutile Surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 Composite Systems
American Chemical Society (2008-08)The present study is concerned with the structural and electronic properties of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. Periodic quantum mechanical method with density functional theory at the B3LYP level ... -
Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization function
Bentham Science Publishers (2011)Here, we provide an essay on the analysis of the reaction mechanism at the molecular level; in particular, the evolution of the electron pair, as it is provided by the ELF, is used to decribe the reaction pathway. Then, ... -
Designing biocompatible and multicolorfluorescent hydroxyapatitenanoparticles for cell-imaging applications
Elsevier (2019)In recent years, there has been a growing effort toward the synthesis, engineering and property tuning of biocompatible nanoparticles (NPs) that can be detected by confocal microscopy and then used as fluorescent probes. ... -
Detection and Characterization of a New Metabolite of 17α-Methyltestosterone
The American Society for Pharmacology and Experimental Therapeutics (2009-11)The misuse of the anabolic steroid methyltestosterone is currently routinely monitored in doping control laboratories by gas chromatography-mass spectrometry (GC-MS) of two of its metabolites: 17α-methyl-5β-androstane-3α,17β-diol ... -
Detection and characterization of anabolic steroids in doping analysis by LC-MS
Elsevier (2008)The detection of target anabolic steroids in doping analysis has generally been performed by gas chromatography combined with mass spectrometry (GC-MS). However, liquid chromatography combined with tandem mass spectrometry ... -
Detection and structural investigation of metabolites of stanozolol in human urine by liquid chromatography tandem mass spectrometry
Elsevier (2009)The applicability of LC-MS/MS in precursor ion scan mode for the detection of urinary stanozolol metabolites has been studied. The product ion at m/z 81 has been selected as specific for stanozolol metabolites without a ... -
Detection of Methyl Orange in Saffron and Other Edibles Using Direct Injection Micellar Liquid Chromatography
Springer (2017-01)A simple, sensitive, rapid and eco friendly micellar liquid chromatographic method was developed for the detec- tion of banned color methyl orange in counterfeit saffron and prepared foodstuffs. Methyl orange ... -
Detection of most commonly used pesticides in green leafy vegetables from sagar, india using direct injection hybrid micellar liquid chromatography
Elsevier (2022-05)Imidacloprid, chlorpyrifos, profenofos and cypermethrin are most commonly applied pesticides on green leafy vegetables. After a survey conducted to know the pesticide management practices in Sagar, India, a procedure based ... -
Determination of albendazole and ivermectin residues in cattle and poultry-derived samples from India by micellar liquid chromatography
Elsevier (2021-08-03)We have developed a method, based on micellar liquid chromatography, to determine albendazole and ivermectin in dairy products and biological waste from bovine, as well as edible tissues from poultry. Anthelmitics were ... -
Determination of diuron, terbuthylazine, and terbutryn in wastewater and soil by micellar liquid chromatography
Springer (2017-03)An analytical method for the quantification of the herbicides and algaecides diuron, terbuthylazine, and terbutryn in wastewater and soil by micellar liquid chromatography was developed. The sample preparation was expedited ... -
Determination of eight nitrosamines in water at the ng L−1 levels by liquid chromatography coupled to atmospheric pressure chemical ionization tandem mass spectrometry
Elsevier (2011-09-19)In this work, we have developed a sensitive method for detection and quantification of eight N-nitrosamines, N-nitrosodimethylamine (NDMA), N-nitrosomorpholine (NMor), N-nitrosomethylethylamine (NMEA), N-nitrosopirrolidine ... -
Determination of isoniazid and pyridoxine in plasma sample of tuberculosis patients by micellar liquid chromatography
Elsevier (2021-04-22)It is no doubt Isoniazid is a powerful tuberculosis drug, but it might give rise to Vitamin B6 (Pyridoxine) deficiency. In this case, a usual treatment is the combined administration of Isoniazid and Pyridoxine. An ... -
Determination of melamine in milk-based products and other food and beverage products by ion-pair liquid chromatography-tandem mass spectrometry
Elsevier (2009)This paper describes a fast method for the sensitive and selective determination of melamine in a wide range of food matrices, including several milk-based products. The method involves an extraction with aqueous 1% ... -
Determination of methylisothiocyanate in soil and water by HS-SPME followed by GC-MS-MS with a triple quadrupole
Springer (2014-09)Methylisothiocyanate (MITC) is the main degradation product of metam sodium, a soil disinfectant widely used in agriculture, and is responsible for its disinfectant properties. Because MITC is highly toxic and volatile, ... -
Determination of mycotoxins in different food commodities by ultra-high-pressure liquid chromatography coupled to triple quadrupole mass spectrometry
Wiley (2009)A rapid multianalyte-multiclass method with little sample manipulation has been developed for the simultaneous determination of eleven mycotoxins in different food commodities by using ultra-high-pressure liquid chromatography ...