F. Aguilera‐Granja
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View article: Synergistic effects of FeNPs@GO on arsenic adsorption: Insights from experimental and theoretical studies
Synergistic effects of FeNPs@GO on arsenic adsorption: Insights from experimental and theoretical studies Open
View article: Structural study of B-N Co-doped carbon dots: Comparison of spectroscopic analysis using DFT
Structural study of B-N Co-doped carbon dots: Comparison of spectroscopic analysis using DFT Open
View article: Effect of Substitutional Metallic Impurities on the Optical Absorption Properties of TiO2
Effect of Substitutional Metallic Impurities on the Optical Absorption Properties of TiO2 Open
(TiO2) is both a natural and artificial compound that is transparent under visible and near-infrared light. However, it could be prepared with other metals, substituting for Ti, thus changing its properties. In this article, we present den…
View article: Low density phases of TiO2 by cluster self-assembly
Low density phases of TiO2 by cluster self-assembly Open
View article: Low Density Phases of TiO2 by Cluster Self-Assembly
Low Density Phases of TiO2 by Cluster Self-Assembly Open
The interest in titanium dioxide (TiO2) phases is growing due to the number of applications in cosmetics, food industry andphotocatalysis, an increase that is driven by its exceptional properties when engineered at the nanoscale like in th…
View article: Computational Design of a Biosensor Based On Silicon Dioxide Nanoneedles Selective To Fusarium Oxysporum
Computational Design of a Biosensor Based On Silicon Dioxide Nanoneedles Selective To Fusarium Oxysporum Open
View article: Structural and electronic changes in the Ni<sub>13</sub>@Ag<sub>42</sub> nanoparticle under surface oxidation: the role of silver coating
Structural and electronic changes in the Ni<sub>13</sub>@Ag<sub>42</sub> nanoparticle under surface oxidation: the role of silver coating Open
Icosahedral Ni 13 @Ag 42 is a stable nanoparticle formed by a magnetic nickel core surrounded by a silver coating that provides physical protection to the 3d metal cluster as well as antibacterial properties.
View article: Dimerization Effects and Negative Strain Energy in Silicon Monosulfide Nanotubes
Dimerization Effects and Negative Strain Energy in Silicon Monosulfide Nanotubes Open
We report on the construction and characterization of silicon monosulfide nanotubes that were obtained by rolling up two-dimensional materials isoelectronic to phosphorene in the recently discovered layered Pmma and β phases. We relaxed an…
View article: One-Pot, Optimized Microwave-Assisted Synthesis of Difunctionalized and B–N Co-Doped Carbon Dots: Structural Characterization
One-Pot, Optimized Microwave-Assisted Synthesis of Difunctionalized and B–N Co-Doped Carbon Dots: Structural Characterization Open
In this work, we employed a novel microwave-assisted synthesis method to produce nitrogen and boron co-doped carbon dots (B–N co-doped CDs). To achieve optimal synthesis, we conducted a comprehensive parameter modulation approach, combinin…
View article: Effect of substitutional metallic impurities on the optical absorption properties of TiO2
Effect of substitutional metallic impurities on the optical absorption properties of TiO2 Open
(TiO2) is both a natural and artificial compound which is transparent to visible and nearinfrared light. However, it could be prepared with other metals substituting for Ti thus changing its properties. In this article we presen…
View article: Anti-Inflammatory Nanocarriers Based on SWCNTs and Bioactive Molecules of Oregano: An In Silico Study
Anti-Inflammatory Nanocarriers Based on SWCNTs and Bioactive Molecules of Oregano: An In Silico Study Open
We studied two main bioactive molecules of oregano, carvacrol and thymol, in the present work. These bioactive conformers are linked to single wall carbon nanotubes (SWCNT) and so-called functionalized SWCNT (f-SWCNT) to find their applica…
View article: Adsorption of Selected Molecules on (TiO2)20 Nano-Clusters: A Density-Functional-Theory Study
Adsorption of Selected Molecules on (TiO2)20 Nano-Clusters: A Density-Functional-Theory Study Open
In this work, the adsorption energies and some of the main electronic properties of selected biological molecules adsorbed onto a (TiO2)20 cluster were studied. With this aim, Density-Functional Theory (DFT) calculations were performed usi…
View article: TiO2 como nanoacarreadores de antibióticos (quinolonas): ensayo de acoplamiento molecular
TiO2 como nanoacarreadores de antibióticos (quinolonas): ensayo de acoplamiento molecular Open
El objetivo del presente trabajo fue realizar un estudio QSAR considerando quinolonas comerciales para el desarrollo de nuevas estructuras químicas con posible acción antibiótica. Además, se complementó con un ensayo de acoplamiento molecu…
View article: Design of ZnO-Drug Nanocarriers against the Main Protease of SARS-CoV-2 (COVID-19): An In Silico Assay
Design of ZnO-Drug Nanocarriers against the Main Protease of SARS-CoV-2 (COVID-19): An In Silico Assay Open
The treatment of coronavirus diseases (COVID-19) is a principal aim worldwide that is required restore public health in the population. To this end, we have been studied several kinds of de novo and repurposed drugs to investigate their ab…
View article: Relation between structural patterns and magnetism in small iron oxide clusters: reentrance of the magnetic moment at high oxidation ratios
Relation between structural patterns and magnetism in small iron oxide clusters: reentrance of the magnetic moment at high oxidation ratios Open
Unexpected reentrance of magnetism in iron oxide nanoparticles at high oxidation ratios.
View article: Adsorption of PET on concrete nano-structures: an in-silico assay
Adsorption of PET on concrete nano-structures: an in-silico assay Open
The present work analyses the first approach of the use of PET as a component of a sustainable alternative to generate an enforced concrete.Through the computational study of one nanostructured concrete model and two monomers PET system, t…
View article: Tuning the Magnetic Moment of Small Late 3d-Transition-Metal Oxide Clusters by Selectively Mixing the Transition-Metal Constituents
Tuning the Magnetic Moment of Small Late 3d-Transition-Metal Oxide Clusters by Selectively Mixing the Transition-Metal Constituents Open
Transition-metal oxide nanoparticles are relevant for many applications in different areas where their superparamagnetic behavior and low blocking temperature are required. However, they have low magnetic moments, which does not favor thei…
View article: Mass-Selected FeCo Clusters Embedded in a Carbon Matrix as Benchmark Nanocatalysts
Mass-Selected FeCo Clusters Embedded in a Carbon Matrix as Benchmark Nanocatalysts Open
Despite cobalt and iron−carbon interactions playing an important role in environmental
\nchemistry activities, major questions are still unresolved on the prevailing mechanism, surface state,
\nrequired structure, and the origin of apparen…
View article: Computational Design of Carbon Nano-Devices Based on SWCNTs and Active Molecules of Some Natural Extracts
Computational Design of Carbon Nano-Devices Based on SWCNTs and Active Molecules of Some Natural Extracts Open
View article: Out-of-plane Enhanced Magnetic Anisotropy Energy in Nickel-Benzene Complexes
Out-of-plane Enhanced Magnetic Anisotropy Energy in Nickel-Benzene Complexes Open
Organometallic complexes formed by transition metals clusters and benzene molecules have already been synthesized, and in selected cases display magnetic properties controlled by external magnetic fields. We herein investigate Ni$_n$Bz$_n$…
View article: Out-of-plane Enhanced Magnetic Anisotropy Energy in Ni$_{3}$Bz$_{3}$ molecule
Out-of-plane Enhanced Magnetic Anisotropy Energy in Ni$_{3}$Bz$_{3}$ molecule Open
Organometallic complexes formed by transition metals clusters and benzene molecules have already been synthesized, and in selected cases display magnetic properties controlled by external magnetic fields. We have studied Ni$_n$Bz$_n$ compl…
View article: GGA/PBE study of the spin isomers of Fe34,40, Co23,34, and Co12Cu Clusters with Selected Geometries
GGA/PBE study of the spin isomers of Fe34,40, Co23,34, and Co12Cu Clusters with Selected Geometries Open
In a recent beam deflecting experiment was found that high and low spin states of pure Fen and Con clusters with n ≤ 300 atoms coexist at cryogenic temperatures. In this work we have studied the high spin (HS) and low spin (LS) states of s…
View article: Ultrashort Mn-Mn Bonds in Organometallic Complexes
Ultrashort Mn-Mn Bonds in Organometallic Complexes Open
Manganese metallocenes larger than the experimentally produced sandwiched MnBz$_2$ compound are studied using several density functional theory methods. First, we show that the lowest energy structures have Mn clusters surrounded by benzen…
View article: Ultra Short Mn-Mn Bonds in Organometallic Clusters
Ultra Short Mn-Mn Bonds in Organometallic Clusters Open
We study large size manganese metallocenes using several methods. First we show that manganese clusters prefer to be surrounded by benzene molecules, in the so-called rice-ball structures. We then find a phenomenon characterized by a strik…
View article: An array of layers in silicon sulfides: Chainlike and monolayer
An array of layers in silicon sulfides: Chainlike and monolayer Open
While much is known about isoelectronic materials related to carbon nanostructures, such as boron-nitride layers and nanotubes, rather less is known about equivalent silicon-based materials. Following the recent discovery of phosphorene, h…
View article: Non-Collinearity in Small Magnetic Cobalt-Benzene Molecules
Non-Collinearity in Small Magnetic Cobalt-Benzene Molecules Open
Organometallic clusters based on transition metal atoms are interesting because possible applications in spintronics and quantum information. In addition to the enhanced magnetism at the nanoscale, the organic ligands may provide a natural…
View article: Structural, electronic, and magnetic properties of Fe x Co y Pd z (x + y + z ≤ 7) clusters: a density functional theory study
Structural, electronic, and magnetic properties of Fe x Co y Pd z (x + y + z ≤ 7) clusters: a density functional theory study Open
© 2016, Springer Science+Business Media Dordrecht.Transition metal alloy nanoparticles are of interest both theoretically and experimentally, particularly due to their potential technological applications, and to their novel structural and…
View article: An Array of Layers in Silicon Sulfides: Chain-like and Ground State Structures
An Array of Layers in Silicon Sulfides: Chain-like and Ground State Structures Open
While much is known about isoelectronic materials related to carbon nanostructures, such as boron nitride layers and nanotubes, rather less is known about equivalent silicon based materials. Following the recent discovery of phosphorene, w…
View article: Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation
Molecular adsorption of NO on free-standing and on graphene-supported Mo3W5 cluster: a density functional theory investigation Open