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Beta-Bi2O3 under compression: Optical and elastic properties and electron density topology analysis
(American Physical Society, 2016-06)
We report a joint experimental and theoretical study of the optical properties of tetragonal bismuth oxide (β−Bi2O3) at high pressure by means of optical absorption measurements combined with ab initio electronic band ...
Manganese Defective Clustering: Influence on the Spectroscopic Features of Ceria-Based Nanomaterials
(American Chemical Society, 2023-07-21)
The influence of manganese modification on the spectroscopic features of manganese-doped CeO2 systems synthesized by the microwave-assisted hydrothermal route and their correlation with the presence of O defective structures ...
Experimental and Theoretical Correlation of Modulated Architectures of β-Ag2MoO4 Microcrystals: Effect of Different Synthesis Routes on the Morphology, Optical, Colorimetric, and Photocatalytic Properties
(Springer, 2022-11-27)
In this paper, the effect of different synthesis methods, such as controlled precipitation (CP), sonochemical, hot solution ion injection with fast cooling, and conventional hydrothermal in obtaining beta-disilver molybdate ...
Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods
(American Chemical Society, 2015)
The promiscuous activity of the enzyme o-succinylbenzoate synthase (OSBS) from the actinobacteria Amycolatopsis is investigated by means of QM/MM methods, using both density functional theory and semiempirical Hamiltonians. ...
Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25
(American Chemical Society, 2018-11)
In this paper, we present a combined experimental and theoretical study to disclose, for the first time, the structural, electronic, and optical properties of Ca10V6O25 crystals. The microwave-assisted hydrothermal (MAH) ...
Computational procedure to an accurate DFT simulation to solid state systems
(Elsevier, 2019-12)
The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform ...
A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow
(Royal Society of Chemistry, 2018)
A comprehensive theoretical investigation of the thermal Claisen rearrangement
of allyl vinyl ether (AVE) to allylacetaldehyde has been carried out. We present the use of
the electron localization function (ELF) to monitor ...
Sonochemical degradation of antibiotics from representative classes-Considerations on structural effects, initial transformation products, antimicrobial activity and matrix
(Elsevier, 2019)
In this work, the sonochemical treatment (at 354 kHz and 88 W L-120 ) of six relevant antibiotics belonging to fluoroquinolones (ciprofloxacin and norfloxacin), penicillins (oxacillin and cloxacillin) and cephalosporins ...
Efficient Ni and Fe doping process in ZnO with enhanced photocatalytic activity: A theoretical and experimental investigation
(Elsevier Ltd., 2022-08-01)
Zn1-xNixO and Zn1-xFexO structures were synthesized by the microwave-assisted hydrothermal method. The best
photocatalytic degradation of rhodamine B (RhB) and 4-nitrophenol (4-NP) were achieved by the Zn0.96Ni0.04O
and ...
In Situ Growth of Bi Nanoparticles on NaBiO3, delta-, and beta-Bi2O3 Surfaces: Electron Irradiation and Theoretical Insights
(American Chemical Society, 2019-02-04)
Herein, we present a combined experimental and theoretical study of the in situ growth of Bi nanoparticles on NaBiO3, δ-, and β-Bi2O3 surfaces mediated by the electron beam of a high-resolution transmission electron ...