Buscar
Mostrando ítems 211-220 de 256
Artículo
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 thiol monolayer, that undergoes a potential-induced proton transfer, have been derived from an electrostatic ...
Artículo
Super-Nernstian Shifts of Interfacial Proton-Coupled Electron Transfers: Origin and Effect of Noncovalent Interactions
(American Chemical Society, 2016)
Anions whose specific adsorption involves a proton-coupled electron transfer (PCET) include adsorbed OH (OHad), which plays an enormously relevant role in many fuel-cell reactions. OHad formation has often been found to ...
Artículo
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems
(AIP Publishing, 2011-11)
We present the evaluation of magnetic terms in a Cu4O4 cubane-like system from truncated CI calculations, as a case study of polynuclear transition-metal complexes. We employ a new excitation selected configuration ...
Artículo
CIELab chromaticity evolution to measure the binding free energy of non-colored biomolecules to gold nanoparticles
(Universidade Federal do Espírito Santo, 2015)
We explore the possibilities of the CIELab chromaticity system parameters' evolution in order to study the interaction between two non-colored biological reactants, lysozyme and adenosine, and the red-colored, non-functionalized ...
Artículo
Molecular-dynamics simulations of liquid aluminum oxide
(American Physical Society, 1998)
The total and partial radial distribution functions g(r) and the corresponding structure factors S(q) were calculated based on molecular-dynamics simulations in the microcanonical ensemble of liquid aluminum oxide. The ...
Artículo
Physical analysis of the through-ligand long-distance magnetic coupling: Spin-polarization versus Anderson mechanism
(Royal Society of Chemistry, 2011)
The physical factors governing the magnetic coupling between two magnetic sites are analyzed and quantified as functions of the length of the bridging conjugated ligand. Using wave-function-theory based ab initio calculations, ...
Artículo
Quantitative Subtractively Normalized Interfacial Fourier Transform Infrared Reflection Spectroscopy Study of the Adsorption of Adenine on Au(111) Electrodes
(American Chemical Society, 2016)
Quantitative subtractively normalized interfacial Fourier transform infrared reflection spectroscopy (SNIFTIRS) was used to determine the molecular orientation and identify the metal-molecular interactions responsible for ...
Artículo
Encased Gold Nanoparticle Synthesis as a Probe for Oleuropein Self-Assembled Structure Formation
(MDPI, 2020-12)
Stable oleuropein-coated gold nanoparticles in aqueous media were synthesized for the first time. Oleuropein (OLE) concentration in the reaction medium was found to greatly influence the outcome and stability of the ...
Artículo
((R)-(-)-3-Hydroxyquinuclidium)[FeCl4]; A Plastic Hybrid Compound with Chirality, Ferroelectricity and Long Range Magnetic Ordering
(Royal Society of Chemistry, 2021)
Quinuclidinium salts and their derivatives are now in the focus of materials science as building units of multifunctional materials. Their properties can be easily switchable, allowing their use in a wide range of physical ...
Artículo
Effects of the capping ligands, linkers and oxide surface in the electron injection mechanism of copper sulfide Quantum Dots sensitized solar cells
(Royal Society of Chemistry, 2017)
Because of the different components that constitute a quantum dots solar cells, QDSCs, and the difficulty of experimentally isolate the effect of each of them on the adsorption spectra of the system, we have modeled different ...