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Joint Theoretical and Experimental Study on the La Doping Process in In2O3: Phase Transition and Electrocatalytic Activity
(American Chemical Society, 2019-08)
In2O3 and La3+-doped In2O3 nanostructures were synthesized through a facile and fast chemical route based on the microwave-assisted hydrothermal method combined with rapid thermal treatment in a microwave oven. The presence ...
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 ...
Experimental and Theoretical Study of Bi2O2Se Under Compression
(American Chemical Society, 2018-04)
We report a joint experimental and theoretical study of the structural, vibrational, elastic, optical, and electronic properties of the layered high-mobility semiconductor Bi2O2Se at high pressure. A good agreement between ...
Electric Field Measurements Reveal the Pivotal Role of Cofactor–Substrate Interaction in Dihydrofolate Reductase Catalysis
(American Chemical Society, 2020-07-17)
The contribution of ligand–ligand electrostatic interaction to transition state formation during enzyme catalysis has remained unexplored, even though electrostatic forces are known to play a major role in protein functions ...
Investigation of pharmaceuticals and their metabolites in Brazilian hospital wastewater by LC-QTOF MS screening combined with a preliminary exposure and in silico risk assessment
(Elsevier, 2020)
This work evaluates the occurrence of pharmaceuticals, with special emphasis on their metabolites, in raw hospital wastewater (HWW) using wide-scope screening based on liquid chromatography coupled to high resolution mass ...
Influence of Dielectric Environment upon Isotope Effects onGlycoside Heterolysis: Computational Evaluation and AtomicHessian Analysis
(American Chemical Society, 2019-12-30)
Isotope effects depend upon the polarity of the bulk medium in which a chemical process occurs. Implicit solvent calculations with molecule-shaped cavities show that the equilibrium isotope effect (EIE) for heterolysis of ...
Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculations
(Wiley, 2017-12)
The formation of Ag nanoparticles is currently a topic subject to a great deal of research because they are excellent materials with many technological applications. Recently, the formation of Ag nanoparticles on α‐Ag2WO4 ...
Improving the ozone gas-sensing properties of CuWO4 nanoparticles
(Elsevier, 2018-06)
This paper consists of an experimental investigation on the effects of annealing temperature on the structural, surface and ozone gas-sensing properties of CuWO4 nanoparticles prepared via a sonochemical route. X-ray ...
Unconventional Magnetization Generated from Electron Beam and Femtosecond Irradiation on α-Ag2WO4: A Quantum Chemical Investigation
(American Chemical Society, 2020-04-21)
Novel magnetic metals and metal oxides that use both the spin and charge of an electron offer exciting technological applications. Their discovery could boost research on functional nanoscale materials. Here, for the first ...
Critical evaluation of anharmonicity and configurational averaging in QM/MM modelling of equilibrium isotope effects
(Royal Society of Chemistry, 2020)
Anharmonic effects upon vibrational frequencies and isotopic partition function ratios are modelled
computationally by means of quantum mechanics/molecular mechanics (QM/MM) methods for two systems.
First, the methyl ...