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First principle investigation of the exposed surfaces and morphology of β-ZnMoO4
(AIP Publishing, 2019-12-17)
Crystal shape is a critical determinant of the physical and chemical properties of crystalline materials; hence, it is the challenge of controlling the crystal morphology in a wide range of scientific and technological ...
Photoluminescence emissions of Ca1−xWO4:xEu3+: Bridging between experiment and DFT calculations
(ElsevierChinese Society of Rare Earth, 2022-10-15)
In this work, the impact of the doping process on the photoluminescence emission of CaWO4 as a function of the concentration of Eu3+ cation (0.01 mol%, 0.02 mol%, 0.04 mol%, 0.06 mol%, 0.08 mol%, and 0.10 mol%) is discussed ...
Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods
(Royal Society of Chemistry, 2020-06-25)
SARS-CoV-2 Mpro is one of the enzymes essential for the replication process of the virus responsible for the
COVID-19 pandemic. This work is focused on exploring its proteolysis reaction by means of QM/MM
methods. The ...
Transfer hydrogenations catalyzed by streptavidin-hosted secondary amine organocatalysts
(Royal Society of Chemistry, 2021-02-21)
Here, the streptavidin–biotin technology was applied to enable
organocatalytic transfer hydrogenation. By introducing a biotintethered pyrrolidine (1) to the tetrameric streptavidin (T-Sav), the
resulting hybrid catalyst ...
Unveiling the efficiency of microwave-assisted hydrothermal treatment for the preparation of SrTiO3 mesocrystals
(Royal Society of Chemistry, 2019-09-16)
Material processing has become essential for the proper control, tuning and consequent application of
the properties of micro/nanoparticles. In this case, we report herein the capability of the microwaveassisted hydrothermal ...
Hydroxylated phosphines as ligands for chalcogenide clusters: self assembly, transformations and stabilization
(De Gruyter, 2017)
This contribution is a documentation of recent advances in the chemistry of chalcogenide polynuclear transition metal complexes coordinated with mono- and di-phosphines functionalized with hydroxo groups. A survey of ...
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 ...
On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylate
(Royal Society of Chemistry, 2017)
In this work we report on the progress that has been made towards gaining an understanding of the molecular mechanism of 1,3-dipolar cycloadditions using the bonding evolution theory (BET). A detailed analysis of the flow ...
Connecting morphology and photoluminescence emissions in β-Ag2MoO4 microcrystals
(Elsevier, 2021-10-23)
This work elucidates the morphology-photoluminescence (PL) emission relationships, based on experimental and calculated results, on β-Ag2MoO4 samples synthesized by microwave-assisted hydrothermal method. It was shown that ...
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 ...