Listar Departament: Química Física i Analítica por título
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Is it really necessary to validate an analytical method or not? That is the question
Elsevier (2012)Method validation is an important requirement in the practice of chemical analysis. However, awareness of its importance, why it should be done and when, and exactly what needs to be done, seems to be poor amongst analytical ... -
Is Promiscuous CALB a Good Scaffold for Designing New Epoxidases?
MDPI (2015)Candida Antarctica lipase B (CALB) is a well-known enzyme, especially because of its promiscuous activity. Due to its properties, CALB was widely used as a benchmark for designing new catalysts for important organic ... -
Isolation of a New Cs-Symmetrized Mo3(μ3-S)(μ-S)(μ-S2)2 Structural Type Through Complementary Association with a Cubane-Type Mo3NiS4 Cluster
Wiley (2012)A new cluster of formula {[Mo3(μ3-S)(μ-S)(μ-S2)2(dtp)3(μ-OAc)][Mo3NiS4(dtp)3(μ-OAc)(CH3CN)]} (1; dtp = diethyl dithiophosphate; OAc = acetate) comprising the novel Cs-symmetrized Mo3(μ3-S)(μ-S)(μ-S2)2 structural type ... -
Isolation, X-ray Crystal Structure and Theoretical Calculations of the New Compound 8-Epicordatin and Identification of others Terpenes and Steroids from the Bark and Leaves of Croton palanostigma Klotzsch
Sociedade Brasileira de Química (2010)Phytochemical studies of the bark and leaves of Croton palanostigma Klotzsch (Euphorbiaceae) led to the isolation of a new clerodane diterpene, 8-epicordatin (2), in addition to 12-oxohardwickiic acid methyl ester (3), ... -
Isospin phases of vertically coupled double quantum rings under the influence
American Physical Society (2008)Vertically coupled double quantum rings submitted to a perpendicular magnetic field B are addressed within the local spin-density-functional theory. We describe the structure of quantum ring molecules containing up to 40 ... -
Isostructural Second-Order Phase Transition of β-Bi2O3 at High Pressures: An Experimental and Theoretical Study
American Chemical Society (2014-09)We report a joint experimental and theoretical study of the structural and vibrational properties of synthetic sphaerobismoite (β-Bi2O3) at high pressures in which room-temperature angle-dispersive X-ray diffraction (XRD) ... -
Isotope Substitution of Promiscuous Alcohol Dehydrogenase Reveals the Origin of Substrate Preference in the Transition State
Wiley (2018-03-12)The origin of substrate preference in promiscuous enzymes was investigated by enzyme isotope labelling of the alcohol dehydrogenase from Geobacillus stearothermophilus (BsADH). At physiological temperature, protein dynamic ... -
Joint Theoretical and Experimental Study on the La Doping Process in In2O3: Phase Transition and Electrocatalytic Activity
American Chemical Society (2019-08)In2O3 and La3+-doped In2O3 nanostructures were synthesized through a facile and fast chemical route based on the microwave-assisted hydrothermal method combined with rapid thermal treatment in a microwave oven. The presence ... -
Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase
Copyright © 2015 American Chemical Society (2015-02)Bonding evolution theory (BET), as a combination of the electron localization function (ELF) and Thom’s catastrophe theory (CT), has been coupled with quantum mechanics/molecular mechanics (QM/MM) method in order to study ... -
Kinetics Aspects of the Reversible Assembly of Copper in Heterometallic Mo3CuS4 Clusters with 4,4′-Di-tert-butyl-2,2′-bipyridine
American Chemical Society (2016)Treatment of the triangular [Mo3S4Cl3(dbbpy)3]Cl cluster ([1]Cl) with CuCl produces a novel tetrametallic cuboidal cluster [Mo3(CuCl)S4Cl3(dbbpy)3][CuCl2] ([2][CuCl2]), whose crystal structure was determined by X-ray ... -
Large hole spin anticrossings in InAs/GaAs double quantum dots
AIP Publishing (2013-09-23)We show that hole states in InAs/GaAs double quantum dots can exhibit spin anticrossings of up to 1 meV, according to simulations with a three dimensional Burt-Foreman Hamiltonian including strain and piezoelectric fields. ... -
Laser and electron beam-induced formation of Ag/Cr structures on Ag2CrO4
Royal Society of Chemistry (2019)The interactions of silver chromate (Ag2CrO4) with a femtosecond (fs) laser and electron beam irradiations were investigated. For the first time, the growth and coalescence of metallic Ag nanoparticles (NPs) on an Ag2CrO4 ... -
Laser-induced formation of bismuth nanoparticles
Royal Society of Chemistry (2018)In the current communication, the synthesis of metallic Bi nanoparticles with coexisting crystallographic structures (rhombohedral, monoclinic, and cubic) obtained via direct femtosecond laser irradiation of NaBiO3 is ... -
Laser/Electron Irradiation on Indium Phosphide (InP) Semiconductor: Promising Pathways to In Situ Formation of Indium Nanoparticles
Wiley (2018)In the current study, whether femtosecond laser and electron beam irradiation of indium phosphide (InP) are “green,” fast, and effective methods to produce metallic In nanoparticles is probed. High-resolution transmission ... -
LC-QTOF MS screening of more than 1,000 licit and illicit drugs and their metabolites in wastewater and surface waters from the area of Bogotá, Colombia
Springer (2015-08)A large screening of around 1,000 emerging contaminants, focused on licit and illicit drugs and their metabolites, has been made in urban wastewaters (both influent and effluent) and surface waters from the area of Bogotá, ... -
Linking Electrostatic Effects and Protein Motions in Enzymatic Catalysis. A Theoretical Analysis of Catechol O-Methyltransferase
American Chemical Society (2015-08)The role of protein motions in enzymatic catalysis is the subject of a hot scientific debate. We here propose the use of an explicit solvent coordinate to analyze the impact of environmental motions during the reaction ... -
Liquid chromatography, a valuable tool in the determination of antibiotics in biological, food and environmental samples
Elsevier B.V. (2022-06-05)This review is the result of a survey across the bibliography about the determination of several antibiotics in biological, food and environmental samples by liquid chromatography. Their determination in those samples ... -
Long-range and short-range structures of cube-like shape SrTiO3 powders: microwave-assisted hydrothermal synthesis and photocatalytic activity
Royal Society of Chemistry (2013)We report herein a detailed study on the influence of microwave-assisted hydrothermal (MAH) treatment time on both long and short range structures around Ti atoms of SrTiO3 powders. Few studies have been carried out on ... -
Loss of Hyperconjugative Effects Drives Hydride Transfer during Dihydrofolate Reductase Catalysis
American Chemical Society (2019-09-23)Hydride transfer is widespread in nature and has an essential role in applied research. However, the mechanisms of how this transformation occurs in living organisms remain a matter of vigorous debate. Here, we examined ... -
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 ...