Listar Departament: Química Física i Analítica por tipo de documento "info:eu-repo/semantics/article"
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A description of the formation and growth processes of CaTiO3 mesocrystals: a joint experimental and theoretical approach
Royal Society of Chemistry (2020)In this paper, we report on a combined experimental and theoretical study conducted in order to rationalize the formation and growth mechanism of CaTiO3 mesocrystals through the microwave-assisted hydrothermal synthesis ... -
A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials
Royal Society of Chemistry (2018)In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic oxygen vacancies in ATiO3 (A = Mn, Fe, Ni), first-principles calculations based on hybrid density functional theory ... -
A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody
The Royal Society of Chemistry (2021-04-26)The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction ... -
A scalable electron beam irradiation platform applied for allotropic carbon transformation
Elsevier (2021-04-15)The design of solid-state materials whose properties and functions can be manipulated in a controlled manner by the application of electron beam irradiation is important in modern materials chemistry and physics. In this ... -
Activation of Secondary Metabolism in Citrus Plants Is Associated to Sensitivity to Combined Drought and High Temperatures
Frontiers Media (2017-01)Drought and heat stresses are two of the most frequent environmental factors that take place simultaneously in the field constraining global crop productivity. Metabolism reconfiguration is often behind the adaptation of ... -
Ag Nanoparticles/AgX (X=Cl, Br and I) Composites with Enhanced Photocatalytic Activity and Low Toxicological Effects
Wiley (2020-04-23)Periodic structures induced by electron irradiation are a unique phenomenon when electron beams irradiate on the surface of some materials. These periodic structures have potential for technological applications. However, ... -
Ag2WO4 as a multifunctional material: Fundamentals and progress of an extraordinarily versatile semiconductor
Elsevier (2022-11-18)Silver tungstate (Ag2WO4) based materials are intensively studied because of their unique chemical and physical properties. Ag2WO4 polymorphs present discrete and intrinsically complex architectures due to a multifaceted ... -
alpha-Ag2-2xZnxWO4 (0 <= x <= 0.25) Solid Solutions: Structure, Morphology, and Optical Properties
American Chemical Society (2017-06)A theoretical study was elaborated to support the experimental results of the Zn-doped α-Ag2WO4. Theses α-Ag2–2xZnxWO4 (0 ≤ x ≤ 0.25) solid solutions were obtained by coprecipitation method. X-ray diffraction data indicated ... -
An experimental and theoretical investigation on the optical and photocatalytic properties of ZnS nanoparticles
Elsevier (2017-04)From the viewpoints of materials chemistry and physical chemistry, crystal structure directly determines the electronic structure and furthermore their optical and photocatalytic properties. Zinc sulfide (ZnS) nanoparticles ... -
El análisis de aguas residuales con fines epidemiológicos: presente y futuro en España
Asociación Española de Estudio en Drogodependencias, AESED (2020)El análisis de aguas residuales con fines epidemiológicos es actualmente una herramienta fiable y comple-mentaria a las metodologías basadas en indicadores tradicionales para el control de diferentes sustancias entre las ... -
Back to the basics: probing the role of surfaces in the experimentally observed morphological evolution of ZnO
MDPI (2023-03-08)Although the physics and chemistry of materials are driven by exposed surfaces in the morphology, they are fleeting, making them inherently challenging to study experimentally. The rational design of their morphology and ... -
Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer
American Chemical Society (2017-02)Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these ... -
Beyond universal volume scaling: tailoring two-photon absorption in nanomaterials by heterostructure design
ACS Publications (American Chemical Society) (2023-07-28)Colloidal semiconductor nanomaterials present broadband, with large cross-section, two-photon absorption (2PA) spectra, which turn them into an important platform for applications that benefit from a high nonlinear optical ... -
Bifunctional W/NH Cuboidal Aminophosphino W3S4 Cluster Hydrides: The Puzzling Behaviour behind the Hydridic-Protonic Interplay
Wiley (2021-09-22)The novel [W3S4H3(edpp)3]+ (edpp=(2-aminoethyl)diphenylphosphine) (1+) cluster hydride with an acidic −NH2 functionality has been synthetized and studied. Its crystal structure shows the characteristic incomplete W3S4 ... -
Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations
American Chemical Society (2017-04)In the present study, the binding free energy of some classical inhibitors (DMT, DNP, GNT, HUP, THA) with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation (FEP) method based on hybrid ... -
Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase
Springer Nature (2018-03)In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics ... -
Bioactive Ag3PO4/Polypropylene Composites for Inactivation of SARS-CoV?2 and Other Important Public Health Pathogens
American Chemical Society (2021-09-21)The current unprecedented coronavirus pandemic (COVID-19) is increasingly demanding advanced materials and new technologies to protect us and inactivate SARS-CoV-2. In this research work, we report the manufacture of Ag3PO4 ... -
Characterization of a recently detected halogenated aminorex derivative: para-fluoro-4-methylaminorex (4′F-4-MAR)
Nature Research (2019)Despite the fact that 33% of the new psychoactive substances seized in 2015 were synthetic cathinones, the number of these derivatives has been decreasing in the last years, probably as a consequence of the unfavourable ... -
Charge control in laterally coupled double quantum dots
American Physical Society (2011-07-27)We investigate the electronic and optical properties of InAs double quantum dots grown on GaAs (001) and laterally aligned along the [110] crystal direction. The emission spectrum has been investigated as a function of a ... -
Chemi-Structural Stabilization of Formamidinium Lead Iodide Perovskite by Using Embedded Quantum Dots
American Chemical Society (2020-01-6)The approaches to stabilize the perovskite structure of formamidinium lead iodide (FAPI) commonly result in a blue shift of the band gap, which limits the maximum photoconversion efficiency. Here, we report the use of PbS ...