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Valence bond approach and Verma bases
(Springer, 2018-02)
The unitary group approach (UGA) to the many-fermion problem is based on the Gel’fand–Tsetlin (G–T) representation theory of the unitary or general linear groups. It exploits the group chain U(n)⊃U(n−1)⊃⋯⊃U(2)⊃U(1) and ...
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 ...
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 ...
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 ...
Mechanism of photoluminescence in intrinsically disordered CaZrO3 crystals: First principles modeling of the excited electronic states
(Elsevier, 2017-10)
CaZrO3 (CZO) powders obtained by the polymeric precursor method at 400 °C, and then, the samples were annealed at different temperatures (400, 600, 800, and 1000 °C) and characterized by X-ray diffraction, Raman and ...
Structure, Photoluminescence Emissions, and Photocatalytic Activity of Ag2SeO3: A Joint Experimental and Theoretical Investigation
(American Chemical Society, 2021-04-19)
In this paper, we report the synthesis of silver
selenite (Ag2SeO3) by different methods [sonochemistry, ultrasonic probe, coprecipitation, and microwave-assisted hydrothermal
methods]. These microcrystals presented a ...
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. ...
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 ...
Superior performance of macroporous over gel type polystyrene as a support for the development of photo-bactericidal materials
(Royal Society of Chemistry, 2017-07)
A hexanuclear molybdenum cluster [Mo6I8Ac6]2− (1) has been ionically bound onto macroporous (Pmp) and gel-type (Pgel) resins and their performance as materials for the photodynamic inactivation of microorganisms has been ...
Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+
(Royal Society of Chemistry, 2018)
In this study, we present a combined experimental and theoretical study of the geometry, electronic structure, morphology, and photoluminescence properties of CaZrO3:Eu3+ materials. The polymeric precursor method was ...