Química Física: Recent submissions
Now showing items 1-20 of 347
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Article
How complex-surface interactions modulate the spin transition of Fe(II) SCO complexes supported on metallic surfaces?
(Royal Society of Chemistry, 2023-07-31)The deposition of a prototypical spin-crossover [Fe(phen)2(NCS)2] complex on Au(111), Cu(111) and Ag(111) surfaces has ...
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Article
Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes
(Royal Society of Chemistry, 2023-02)Chemistry offers a multitude of opportunities towards harnessing functional molecular materials with application propensity. ...
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Voltage-induced modulation of the magnetic exchange in binuclear Fe(iii) complex deposited on Au(111) surface
(Royal Society of Chemistry, 2024-03)We present a complete computational study devoted to the deposition of a magnetic binuclear complex on a metallic surface, ...
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Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials
(Royal Society of Chemistry, 2022-06)Oxychalcogenides represent a large chemical space with potential application as thermoelectric materials due to their low ...
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Article
El podcast como una herramienta docente innovadora en la transferencia del conocimiento en la Universidad de Sevilla
(Real e Ilustre Colegio Oficial de Farmacéuticos, 2023)Este proyecto se basa en el uso del podcasting como herramienta de innovación docente, junto con la evaluación de los ...
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Article
Students with disabilities at university: benefits and challenges from the best faculty members’ experiences
(ROUTLEDGE JOURNALS, TAYLOR & FRANCIS LTD, 2022)This article presents the results of a study that gave a voice to 119 faculty members of 10 Spanish universities, who were ...
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Article
Chemistry Laboratory in Graduate Projects
(Scientific & Academic Publishing, 2018) -
Article
Noise-injection as an Approach to Generating Random Data Sets for Online Tests and Virtual Labs
(Scientific & Academic Publishing, 2021-06-30)A methodology based on noise injection for generation of randomized tabulated data is presented. The strategy can be used ...
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Article
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study
(American Chemical Society, 2018-02-22)Hydrolysis of the Bi(III) aqua ion under a range of solution conditions has been studied by means of ab initio molecular ...
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Article
Enzyme-like activity of cobalt-MOF nanosheets for hydrogen peroxide electrochemical sensing
(Elsevier, 2022-10)Metal-organic frameworks (MOFs) are receiving increased attention as new functional nanomaterials for the development of ...
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Article
Proton transfer impedance of electrodes modified with acid thiol monolayers
(Elsevier, 2018-06)Analytical expressions describing the electrochemical impedance spectrum of a metallic electrode modified with an acid ...
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Article
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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Article
Solving the Hydration Structure of the Heaviest Actinide Aqua IonKnown: The Californium(III) Case
(Wiley-Blackwell, 2010)Wish they all could be californium: X-ray absorption spectroscopy (black points) and Monte Carlo simulations (blue line) ...
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Article
Active role of the buffer in the proton-coupled electron transfer of immobilized iron porphyrins
(American Chemical Society, 2021-01)Evaluation of the proton-coupled electron transfer thermodynamics of immobilized hemin is challenging due to the disparity ...
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Article
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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Article
Protein crosslinking improves the thermal resistance of plastocyanin immobilized on a modified gold electrode
(Elsevier, 2018-12)Increasing the thermal stability of immobilized proteins is a motivating goal for improving the performance of electrochemical ...
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Article
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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Article
Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations
(Royal Society of Chemistry, 2019)The molecular magnets Cu(hfac)2LR based on copper(II) and pyrazolyl-substituted nitronyl nitroxide radicals LR exhibit ...
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Spin-crossover Fe(ii) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations
(Royal Society of Chemistry, 2022)A common feature of spin-crossover molecules deposited on a substrate is the presence of a residual proportion of high-spin ...
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Article
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 ...