Listar Química Física por título
Mostrando ítems 196-215 de 358
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Artículo
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 ...
- Tesis Doctoral
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Low pressure CO2 hydrogenation to methanol over gold nanoparticles activated on a CeOx/TiO2 Interface
(American Chemical Society, 2015)Capture and recycling of CO2 into valuable chemicals such as alcohols could help mitigate its emissions into the atmosphere. ...
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Lysozyme–aunps interactions: Determination of binding free energy
(Multidisciplinary Digital Publishing Institute (MDPI), 2021)Investigation and optimization of lysozyme (Lys) adsorption onto gold nanoparticles, AuNPs, were carried out. The purpose ...
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Measuring nanoparticle-induced resonance energy transfer effect by electrogenerated chemiluminescent reactions
(Royal Society of Chemistry, 2020)Electrogenerated chemiluminescence (ECL) efficiencies, redox potentials, photoluminescent (PL) (quenching and coupling) ...
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Tesis Doctoral
Mecanismo de oxidación del ácido ascórbico
(1972-12) - Tesis Doctoral
- Tesis Doctoral
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Artículo
Mechanism of Cu deposition on the α−Al2O3 (0001) surface
(American Physical Society, 2005-01-14)The growth mechanism of the Cu/α−Al2O3 (0001) interface is studied by first-principles molecular-dynamics simulations as ...
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Metal-Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies
(American Chemical Society, 2015)The trinuclear [Cu3(RCOO)4(H2TEA)2] copper(II) complexes, where RCOO- = 2-furoate (1), 2-methoxybenzoate (2), and ...
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Metallo-Liposomes Derived from the [Ru(bpy)3]2+ Complex as Nanocarriers of Therapeutic Agents
(Multidisciplinary Digital Publishing Institute, 2021)The obtaining of nanocarriers of gene material and small drugs is still an interesting research line. Side-effects produced ...