Listar Artículos (Química Física) por título
Mostrando ítems 112-131 de 243
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Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates
(American Chemical Society, 2016)The angular distribution function (ADF) associated with the oxygen-metal ion-oxygen angle (OMO) of several trivalent ...
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Impact of the number of fitted Debye-Waller factors on EXAFS fitting
(IOP Publishing, 2013)EXAFS fit applied to asymmetric systems may imply the fit of parameters for many scattering paths. We illustrate on some ...
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Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2–Y2O3: an example of catalyst design
(The Royal Society of Chemistry, 2018)In the last ten years, there has been an acceleration in the pace at which new catalysts for the watergas shift reaction ...
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In situ Fourier transform infrared reflection absortion spectroscopy study of adenine adsorption on gold electrodes in basic media
(Elsevier, 2014)Summary In situ Fourier transform infrared reflection absortion spectroscopy (FT-IRRAS) has been used in the external ...
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In situ surface enhanced infrared absorption spectroscopy study of the adsorption of cytosine on gold electrodes
(Elsevier, 2019-09-15)The structural facilities provided by the ‘in situ’ Surface-Enhanced Infrared Absorption Spectroscopy in the Attenuated ...
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In situ surface-enhanced infrared spectroscopy study of adenine-thymine co-adsorption on gold electrodes as a function of the pH
(Elsevier, 2018-06-15)In situ attenuated total reflection surface enhanced infrared absorption spectroscopy (ATR-SEIRAS) has been used to study ...
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Induction of Apoptosis and Cell Cycle Arrest in Human Colon Carcinoma Cells by Corema album Leaves
(SAGE Publications, 2014)The leaves of Corema album (Ericaceae), an endemic shrub which grows in Atlantic coastal areas of the Iberian Peninsula, ...
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Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface
(American Physical Review, 2007-08-06)The behavior of a Pd nanocluster on the rutile TiO2 (110) surface has been analyzed by extensive first principles molecular ...
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Influence of the AOT Counterion Chemical Structure on the Generation of Organized Systems
(American Chemical Society, 2020)The impact of the imidazolium counterion structure on the organized systems formed by the surfactant 1,4-bis-2-ethylhexylsulfosuccinate, ...
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Influence of the surfactant degree of oligomerization on the formation of cyclodextrin: surfactant inclusion complexes
(Elsevier, 2020)Supramolecular complexation is an attractive strategy to modulate the performance of surfactants, e.g., by host-guest ...
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Interaction of oxygen with TiN (001): N↔O exchange and oxidation process
(AIP Publishing, 2007-06)This work presents a detailed experimental and theoretical study of the oxidation of TiN(001) using a combination of ...
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Interaction of Pd with α-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates
(American Physical Society, 2002)The Pd/α-Al2O3(0001) interface at low Pd coverage has been studied by a variety of theoretical methods and models at this ...
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Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
(AIP Publishing, 2005-12)Molecular-dynamics simulations of gold particles deposited on a TiN 001 surface have been accounted for through classical ...
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Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure
(American Institute of Physics Publising LLC, 2003)X-ray absorption spectra (EXAFS and XANES) were generated from snapshots of a Monte Carlo (MC) simulation of a bromide ion ...
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Inverse Oxide/Metal Catalysts in Fundamental Studies and Practical Applications: A Perspective of Recent Developments
(American Chemical Society, 2016)Inverse oxide/metal catalysts have shown to be excellent systems for studying the role of the oxide and oxide-metal interface ...
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Key Role of the Local Hydrophobicity in the East Patch of Plastocyanins on Their Thermal Stability and Redox Properties
(American Chemical Society, 2018)Understanding the molecular basis of the thermal stability and functionality of redox proteins has important practical ...
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Light-Induced Control of the Spin Distribution on Cu⁻Dithiolene Complexes: A Correlated Ab Initio Study
(MDPI, 2019)Metal dithiolene complexes-M(dmit)₂-are key building blocks for magnetic, conducting, and optical molecular materials, ...
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Light-induced spin transitions in copper-nitroxide-based switchable molecular magnets: insights from periodic DFT+U calculations
(Wiley, 2018)The electronic structure and magnetic interactions of three representative members of the breathing crystal Cu(hfac)2LR ...
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Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation
(American Institute of Physics Publising LLC, 2007)Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes ...
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Local character of magnetic coupling in ionic solids
(American Physical Society, 1999)Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy ...