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Deciphering the molecular mechanism of intramolecular reactions from the perspective of bonding evolution theory
(MDPI, 2022-06-28)
The molecular mechanisms of three intramolecular rearrangements (I, the rearrangement of allyloxycycloheptatriene to yield tricyclic ketones; II, the cycloaddition of a nitrone-alkene to render two tricyclic isoxazolidines; ...
Recent Advances on Ionic Liquid Uses in Separation Techniques
(MDPI, 2022-04)
Ionic liquids (ILs) are non-molecular solvents; specifically, molten salts with low melting points, often below 100 °C and even below room temperature, thus allowing these solvents to remain liquid [1,2,3]. Chemically, ...
Electrostatics as a Guiding Principle in Understanding and Designing Enzymes
(American Chemical Society, 2024-03-12)
Enzyme design faces challenges related to the implementation of the basic principles that govern the catalytic activity in natural enzymes. In this work, we revisit basic electrostatic concepts that have been shown to ...
Valence band mixing of cubic GaN/AlN quantum dots
(Institute of Physics, 2012)
We study the spin purity of the hole ground state in nearly axially symmetric GaN/AlN quantum dots (QDs). To this end, we develop a six-band Burt-Foreman Hamiltonian describing the valence band structure of zinc-blende ...
Surface-dependent properties of α-Ag2WO4: a joint experimental and theoretical investigation
(Springer, 2020-06-10)
Alpha-silver tungstate (α-Ag2WO4) has attracted much attention in recent years due to its unique crystal and electronic structures, which are suitable for a wide range of applications. This work presents a more realistic ...
A bonding evolution theory study of the reaction between methylidyne radical, CH(X2Π), and cyclopentadiene, C5H6
(WileyWiley Periodicals, 2022-02-01)
In the present work, bonding evolution theory (BET) is applied to gain insight about
the complex reaction between methylidyne radical, CH (X2
Π) and cyclopentadiene,
C5H6. The novelty of this work is that all reaction ...
Towards a relationship between photoluminescence emissions and photocatalytic activity of Ag2SeO4: combining experimental data and theoretical insights
(The Royal Society of Chemistry, 2022-07-01)
A systematic theoretical and experimental study was carried out to find a relationship between photoluminescence emissions and photocatalytic activity of Ag2SeO4 obtained by different synthesis methods (sonochemistry, ...
Direct in situ observation of the electron-driven synthesis of Ag filaments on a-Ag2WO4 crystals
(Nature Publishing group, 2013)
In this letter, we report, for the first time, the real-time in situ nucleation and growth of Ag filaments on α-Ag2WO4 crystals driven by an accelerated electron beam from an electronic microscope under high vacuum. We ...
αsingle bondAg2WO4 under microwave, electron beam and femtosecond laser irradiations: Unveiling the relationship between morphology and photoluminescence emissions
(Elsevier, 2022-01-29)
In this study, the α-Ag2WO4 samples were successfully synthesized combined two methods, co-precipitation and microwave-assisted hydrothermal. Later, two different irradiation processes: electron beam and femtosecond laser ...
Tamoxifen monitoring studies in breast cancer patients by micellar liquid chromatography
(Springer Verlag, 2010)
A simple micellar liquid chromatographic procedure is described to determine tamoxifen in plasma. To perform the analysis, tamoxifen solutions were diluted in water and UV- irradiated for 20 min to form the photocycled ...