Listar Artículos (Química Física) por título
Mostrando ítems 230-249 de 259
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The constrained space orbital variation analysis for periodic ab initio calculations
(AIP Publishing, 2006-05)The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in ...
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The deposition of the spin crossover Fe(II)-pyrazolylborate complex on Au(111) surface at molecular level
(Wiley, 2021)The interaction at molecular level of the spin-crossover FeII((3,5-(CH3)2Pz)3BH)2 complex with the Au(111) surface is ...
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The Fe (III)/Fe(II) redox couple as a probe of immobilized tobacco peroxidase: Effect of the immobilization protocol
(Elsevier, 2019-03)Non-turnover voltammetry is a sensitive tool to characterize the electrochemical properties of redox proteins. However, ...
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The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution?
(American Institute of Physics Publising LLC, 2006)The long elusive structure of Cu(II) hydrate in aqueous solutions, classically described as a Jahn-Teller distorted ...
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The interplay of the 3d9 and 3d10L electronic configurations in the copper K-edge XANES spectra of Cu(11) compounds
(International Union of Crystallography, 2006)A theoretical analysis of the X-ray absorption near-edge structure spectra at the Cu K-edge in several divalent copper ...
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The primitive model of ionic fluids near its critical point in the Poisson–Boltzmann and modified Poisson–Boltzmann theories
(AIP Publishing, 1994-02)The Poisson–Boltzmann (PB) and modified Poisson–Boltzmann (MPB) theories are used to investigate the primitive model of ...
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The role of the interactions at the tungsten disulphide surface in the stability and enhanced thermal properties of nanofluids with application in solar thermal energy
(Multidisciplinary Digital Publishing Institute (MDPI), 2020)Transition metal dichalcogenides (TMCs) exhibit unique properties that make them of interest for catalysis, sensing or ...
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The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods
(American Institute of Physics Publising LLC, 2012)The use of multireference perturbation theory (MRPT) for the calculation of the magnetic coupling in binuclear complexes ...
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Theoretical approach to the one-step versus two-step spin transitions in Hofmann-like FeII SCO metal-organic frameworks
(Elsevier, 2023-06)Guest molecules in the 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks modulate the magnetic properties ...
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Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface
(American Institute of Physics, 2021)We explore the deposition of the spin-crossover [Fe(tzpy)2(NCS)2] complex on the Au(100) surface by means of density ...
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Theoretical Investigation of the Lattice Thermal Conductivities of II-IV-V2 Pnictide Semiconductors
(AMER Chemical Society, 2023-11-06)Ternary pnictide semiconductors with II−IV−V2 stoichiometry hold potential as cost-effective thermoelectric materials ...
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Theoretical study of the photoconduction and photomagnetism of the BPY[Ni(dmit)2]2 molecular crystal
(Royal Society of Chemistry, 2019)The BPY[Ni(dmit)2]2 molecular crystal synthesized by Naito and coworkers (J. Am. Chem. Soc., 2012, 134, 18656) was ...
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Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
(American Institute of Physics Publising LLC, 2015)A theoretical study on the hydration phenomena of three representative Phthalocyanines (Pcs): the metal-free, H2Pc, and ...
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Transient Sub-nanosecond Soft X-ray NEXAFS Spectroscopy on Organic Thin Films
(American Chemical Society, 2020)We demonstrate visible pump soft X-ray probe near-edge X-ray absorption fine structure (NEXAFS) spectroscopy measurements ...
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Ultra-low Metal Loading Rhodium Phosphide Electrode for Efficient Alkaline Hydrogen Evolution Reaction
(Elsevier, 2024)The practical production of hydrogen from water electrolyzers demands efficient electrocatalysts with maximized and optimized ...
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Understanding gold nanoparticles interactions with chitosan: Crosslinking agents as novel strategy for direct covalent immobilization of biomolecules on metallic surfaces
(Elsevier, 2020-03-15)The development of a new method for covalent immobilization of biomolecules on the surface of bare gold nanoparticles ...
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Understanding the active sites of boron nitride for CWPO: An experimental and computational approach
(Elsevier, 2021)Hexagonal boron nitride (h-BN) has been explored as a catalyst for degrading persistent organic pollutants in wastewater ...
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Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties
(Wiley, 2019-06-07)Ceria‐titania interfaces play a crucial role in different chemical processes but are especially promising for the ...
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Understanding the potential-induced activation of a cobalt MOF electrocatalyst for the oxygen evolution reaction
(Elsevier, 2023-03-13)Metal–organic frameworks (MOFs) are attractive porous materials for electrocatalytic applications associated with carbon-free ...
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La Universidad a análisis: las voces del alumnado con discapacidad
(2011)En este artículo se presentan los resultados parciales de un estudio en curso1 que tiene el propósito de analizar las ...