Listar QFA_Articles por título
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Theoretical third-order hyperpolarizability of paratellurite from the finite field perturbation method
American Chemical Society (2008-08)Density functional theory was used to estimate the third-order hypersusceptibility χ(3) of the α-TeO2 paratellurite (as a model structure for TeO2 glass) and the same value for α-SiO2 cristobalite (as a model structure for ... -
Thermodynamic and electronic study of Ga1−xMnxN films. A theoretical study
Elsevier (2011-05-14)Periodic slab calculations based on density functional theory were performed at the B3LYP level to gain insight into the surfaces of wurtzite GaN nanostructures. The (1010) and (1120) GaN surfaces are the most thermodynamically ... -
Three years of wastewater surveillance for new psychoactive substances from 16 countries
Elsevier (2023-05)The proliferation of new psychoactive substances (NPS) over recent years has made their surveillance complex. The analysis of raw municipal influent wastewater can allow a broader insight into community consumption patterns ... -
Topological magnetoelectric effect in semiconductor nanostructures: Quantum wells, wires, dots, and rings
American Physical Society (2023)Electrostatic charges placed near the interface between ordinary and topological insulators induce magnetic fields through the so-called topological magnetoelectric effect. Here we present a numerical implementation of the ... -
Topological Study of the Late Steps of the Artemisinin Decomposition Process: Modeling the Outcome of the Experimentally Obtained Products
ACS (2010-12)By using 6,7,8-trioxabicyclo[3.2.2]nonane as the artemisinin model and dihydrated Fe(OH)2 as the heme model, we report a theoretical study of the late steps of the artemisinin decomposition process. The study offers two ... -
Toward an Automatic Determination of Enzymatic Reaction Mechanisms and Their Activation Free Energies
American Chemical Society (2013)We present a combination of the string method and a path collective variable for the exploration of the free energy surface associated to a chemical reaction in condensed environments. The on-the-fly string method is ... -
Toward an Understanding of Intermediate- and Short-Range Defects in ZnO Single Crystals. A Combined Experimental and Theoretical Study
American Chemical Society (2008-07)A joint use of experimental and theoretical techniques allows us to understand the key role of intermediate- and short-range defects in the structural and electronic properties of ZnO single crystals obtained by means of ... -
Toward an Understanding of the Growth of Ag Filaments on a-.Ag2WO4 and Their Photoluminescent Properties: A Combined Experimental and Theoretical Study
American Chemical Society (2013-12)A combined experimental and theoretical study was conducted on the structure and electronic properties of α-Ag2WO4 to clarify the nucleation and growth processes of Ag filaments on α-Ag2WO4 crystals induced by electron ... -
Toward an Understanding of the Growth of Ag Filaments on α-Ag2WO4 and Their Photoluminescent Properties: A Combined Experimental and Theoretical Study
American Chemical Society (2013)A combined experimental and theoretical study was conducted on the structure and electronic properties of α-Ag2WO4 to clarify the nucleation and growth processes of Ag filaments on α-Ag2WO4 crystals induced by electron ... -
Toward an Understanding of the Hydrogenation Reaction of MO2 Gas-Phase Clusters (M = Ti, Zr, and Hf)
American Chemical Society (2013)A theoretical investigation using density functional theory (DFT) has been carried out in order to understand the molecular mechanism of dihydrogen activation by means of transition metal dioxides MO2 (M = Ti, Zr, and Hf) ... -
Toward Understanding the Photocatalytic Activity of PbMoO4 Powders with Predominant (111), (100), (011), and (110) Facets. A Combined Experimental and Theoretical Study
American Chemical Society (2013)A complementary combination of experimental work and first-principle calculations, based on the density functional theory (DFT) method, has been used to increase our limited understanding of the enhanced photocatalytic ... -
Towards a relationship between photoluminescence emissions and photocatalytic activity of Ag2SeO4: combining experimental data and theoretical insights
The Royal Society of Chemistry (2022-07-01)A systematic theoretical and experimental study was carried out to find a relationship between photoluminescence emissions and photocatalytic activity of Ag2SeO4 obtained by different synthesis methods (sonochemistry, ... -
Towards a white-emitting phosphor Ca10V6O25 based material
Elsevier (2019-12-27)To achieve a stable material capable of white-light emission, we fabricated Ca10V6O25 by both co-precipitation (CP) and microwave-assisted hydrothermal (MAH) methods at different temperatures. The effects of structural ... -
Towards an efficient selective oxidation of sulfides to sulfones by NiWO4 and α-Ag2WO4
Elsevier (2023-02-25)Chemoselective oxidation of sulfides to sulfones under mild conditions is relevant for industry, but challenging owing to the need to establish catalysis mechanisms and optimize several experimental parameters. Herein, we ... -
Towards the review of the European Union Water Framework Directive: Recommendations for more efficient assessment and management of chemical contamination in European surface water resources
Elsevier (2017)Water is a vital resource for natural ecosystems and human life, and assuring a high quality of water and protecting it from chemical contamination is a major societal goal in the European Union. The Water Framework Directive ... -
Towards the scale-up of the formation of nanoparticles on α -Ag 2 WO 4 with bactericidal properties by femtosecond laser irradiation
Nature Publishing Group (2018)In recent years, complex nanocomposites formed by Ag nanoparticles coupled to an α-Ag2WO4 semiconductor network have emerged as promising bactericides, where the semiconductor attracts bacterial agents and Ag nanoparticles ... -
Towards understanding of magnetic interactions within a series of tetrathiafulvalene- conjugated- verdazyl diradical cation system: a density funtional theory study
Royal Society of Chemistry (2008)The intramolecular magnetic exchange coupling constants (J) for a series of tetrathiafulvalene (TTF) and verdazyl diradical cations connected by a range of p conjugated linkers have been investigated by means of methodology ... -
Transfer hydrogenations catalyzed by streptavidin-hosted secondary amine organocatalysts
Royal Society of Chemistry (2021-02-21)Here, the streptavidin–biotin technology was applied to enable organocatalytic transfer hydrogenation. By introducing a biotintethered pyrrolidine (1) to the tetrameric streptavidin (T-Sav), the resulting hybrid catalyst ... -
Transient Catalytic Activity of a Triazole-based Gelator Regulated by Molecular Gel Assembly/Disassembly
Wiley (2017-01-23)An amphiphilic molecular gelator functionalized with a triazole fragment that exhibits a transient self-assembly behavior in the presence of copper is presented. This dynamic dissipative system composed by a triazole-based ... -
Transition-State Vibrational Analysis and Isotope Effects for COMT-Catalyzed Methyl Transfer
American Chemical Society (2020-08-19)Isotopic partition-function ratios (IPFRs) computed for transition structures (TSs) of the methyl-transfer reaction catalyzed by catechol O-methyltransferase and modeled by hybrid QM/MM methods are analyzed. The ability ...