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Artículo
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 energy storage applications. However, few studies have been performed into nanofluids based on TMCs for ...
Tesis Doctoral
Tesis Doctoral
Estudio teórico y experimental de la estructura electrónica de algunos carbonilos de metales de transición y análisis del enlace que establecen con metales representativos del grupo 14
(1991-02-18)
La fotoquímica de los carbonilos de metales de transición y derivados es un campo en el que se ha venido desarrollando mucho trabajo en los últimos años. Las propiedades fotoquímicas de estos compuestos, conocidas prácticamente ...
Artículo
Study of ionic surfactants interactions with carboxylated single-walled carbon nanotubes by using ion-selective electrodes
(Elsevier, 2016)
Potentiometric measurements based on the use of ion-selective electrodes have been used to study the interaction (adsorption) of anionic and cationic surfactants with functionalized single-walled carbon nanotubes (SWCNT-COOH). ...
Artículo
Cytochrome c lysine acetylation regulates cellular respiration and cell death in ischemic skeletal muscle
(Springer Nature, 2023)
Skeletal muscle is more resilient to ischemia-reperfusion injury than other organs. Tissue specific post-translational modifications of cytochrome c (Cytc) are involved in ischemia-reperfusion injury by regulating mitochondrial ...
Artículo
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 by Catalytic Wet Peroxide Oxidation (CWPO). Herein, the superior activity of the h-BN on the ...
Artículo
Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
(American Institute of Physics (AIP), 2004)
The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of ...
Artículo
First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors
(American Physical Society, 2006)
A general mapping between the energy of pertinent magnetic solutions and the diagonal terms of the spin Hamiltonian in a local representation provides the first general framework to extract accurate values for the many ...
Artículo
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 applications. Here, we show a distinct thermal dependence of the spectroscopic and electrochemical ...
Artículo
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
(American Institute of Physics Publising LLC, 2012)
A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., ...