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Chemical Bond Formation and Rupture Processes: An Application of DFT-Chemical Pressure Approach
(American Chemical Society, 2018-08)
Very recently, we have analyzed the nature of chemical interactions in a wide variety of molecules and materials using the chemical pressure (CP) approach. We have shown how this newly developed formalism can be used to ...
Simple correlated wave-function for excitons in 0D, quasi-1D and quasi-2D quantum dots
(Springer Berlin Heidelberg, 2017-07)
We propose correlated yet extremely simple single-parameter-dependent wave-function with a Slater-type correlation factor, to describe excitons in 0D, quasi-1D and quasi-2D semiconductor quantum dots. We provide closed-form ...
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 ...
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 ...
New psychoactive substances in several European populations assessed by wastewater-based epidemiology
(Elsevier, 2021)
Wastewater-based epidemiology (WBE) can be a useful tool to face some of the existing challenges in monitoring the use of new psychoactive substances (NPS), as it can provide objective and updated infor- mation. This ...
A description of the formation and growth processes of CaTiO3 mesocrystals: a joint experimental and theoretical approach
(Royal Society of Chemistry, 2020)
In this paper, we report on a combined experimental and theoretical study conducted in order to rationalize the formation and growth mechanism of CaTiO3 mesocrystals through the microwave-assisted hydrothermal synthesis ...
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 ...
Directed Two-Photon Absorption in CdSe Nanoplatelets Revealed by k‑Space Spectroscopy
(American Chemical Society, 2017)
We show that two-photon absorption (TPA) is
highly anisotropic in CdSe nanoplatelets, thus promoting them
as a new class of directional two-photon absorbers with large
cross sections. Comparing two-dimensional k-space ...
Chloride-Induced Thickness Control in CdSe Nanoplatelets
(ACS Publications, 2018)
Current colloidal synthesis methods for CdSe
nanoplatelets (NPLs) routinely yield samples that emit, in
discrete steps, from 460 to 550 nm. A significant challenge lies
with obtaining thicker NPLs, to further widen the ...
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 ...