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Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects
(American Chemical Society, 2017-12)
The Michael addition of nitromethane to cinnamaldehyde has been computationally studied in the absence of a catalyst and the presence of a biotinylated secondary amine by a combined computational and experimental approach. ...
Peptide-Based Molecular Hydrogels as Supramolecular Protein Mimics
(Wiley, 2017-01-23)
This Minireview concerns recent advances in the design, synthesis, and application of low molecular-weight peptidic hydrogelators. The sequence-specific combinations of amino acid side chain functionalities combined with ...
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 ...
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 ...
Synthesis and evaluation of α-Ag2WO4 as novel antifungal agent
(Elsevier, 2017-04-16)
Abstract
Because of the need for new antifungal materials with greater potency, microcrystals of α-Ag2WO4, a complex metal oxide, have been synthetized by a simple co-precipitation method, and their antifungal activity ...
Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight
(Elsevier, 2021-06-03)
Alloying metals that are not miscible at the solid bulk phase attracted great interest in the scientific community due to their distinctive electronic, optical, catalytic, and magnetic properties compared to pure metals. ...
Mechanism of Antibacterial Activity via Morphology Change of α-AgVO3: Theoretical and Experimental Insights
(American Chemical Society, 2017)
The electronic configuration, morphology, optical features, and antibacterial activity of metastable α-AgVO3 crystals have been discussed by a conciliation and association of the results acquired by experimental procedures ...
Computational Study of the Catalytic Mechanism of the Cruzain Cysteine Protease
(American Chemical Society, 2017)
Cysteine proteases of the papain family are involved in many diseases, making them attractive targets for developing drugs. In this paper, different catalytic mechanisms of cruzain cysteine protease have been studied on ...
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 ...
Experimental and theoretical study of SbPO4 under compression
(American Chemical Society, 2019-12-26)
SbPO4 is a complex monoclinic layered material characterized by a strong activity of the nonbonding lone electron pair (LEP) of Sb. The strong cation LEP leads to the formation of layers piled up along the a axis and linked ...