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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 ...
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 ...
Hemilability of phosphine-thioether ligands coordinated to trinuclear Mo3S4 cluster and its effect on hydrogenation catalysis
(Royal Society of Chemistry, 2018)
Ligand-exchange reactions of [Mo3S4(tu)8(H2O)]Cl44H2O (tu = thiourea) with
(PhCH2CH2)2PCH2CH2SR ligands, where R = Ph (PS1), pentyl (PS2) or Pr (PS3) afford new
complexes isolated as [Mo3S4Cl3(PS1)3]PF6 ([1]PF6), ...
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 ...
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 ...
Correlation in narrow nanorods: a variational potential–configuration interaction scheme
(Institute of Physics, 2009)
Abstract. Full configuration interaction calculations of two electrons in narrow
semiconductor nanorods are carried out employing different orbital basis sets. It
is shown that the usual configurations built from ...
Effect-based evaluation of water quality in a system of indirect reuse of wastewater for drinking water production
(Elsevier, 2023-05)
Indirect potable reuse of wastewater is a practice that is gaining attention, aiming to increase freshwater supplies to meet water scarcity. However, reusing effluent wastewater for drinking water production comes with a ...
A reliable analytical approach based on gas chromatography coupled to triple quadrupole and time-of-flight mass analyzers for the determination and confirmation of polycyclic aromatic hydrocarbons in complex matrices from aquaculture activities
(Wiley-Blackwell, 2009)
The potential of gas chromatography coupled to tandem mass spectrometry (GC/MS/MS) with a triple quadrupole analyzer (QqQ) has been investigated for the quantification and reliable identi- fication of sixteen polycyclic ...
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 ...