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Facet-dependent photocatalytic and antibacterial properties of a-Ag2WO4 crystals: combining experimental data and theoretical insights
(Royal Society of Chemistry, 2015-05)
In this paper, we have combined the various experimental results and first-principles calculations with a new and interesting discussion to explain the photocatalytic and antibacterial activities of α-Ag2WO4 crystals, which ...
Theoretical studies of the hydrolysis of antibiotics catalyzed by a metallo-B-lactamase
(Elsevier, 2015-09-15)
In this paper, hybrid QM/MM molecular dynamics (MD) simulations have been
performed to explore the mechanisms of hydrolysis of two antibiotics, Imipenen (IMI),
an antibiotic belonging to the subgroup of carbapenems, and ...
Special issue in computational modeling on biological systems
(Elsevier, 2015-09-15)
Emission State Structure and Linewidth Broadening Mechanisms in Type-II CdSe/CdTe Core–Crown Nanoplatelets: A Combined Theoretical–Single Nanocrystal Optical Study
(American Chemical Society, 2020-07-10)
Type-II heterostructures are key elementary components in optoelectronic, photovoltaic, and quantum devices. The staggered band alignment of materials leads to the stabilization of indirect excitons (IXs), i.e., correlated ...
Engineering polycotton fiber surfaces, with an timicrobial activity against S. aureus, E. Coli, C. albicans and SARS-CoV-2
(ScieniQ Publishers, 2020-12-20)
Pathogenic microorganisms are becoming a potential threat to the health of human beings and the environment worldwide. In this present study, we
have developed a polycotton fiber, in which by incorporation and functionalization ...
Unintentional High-Density p-Type Modulation Doping of a GaAs/AlAs Core–Multishell Nanowire
(American Chemical Society, 2014)
Achieving significant doping in GaAs/AlAs core/shell nanowires (NWs) is of considerable technological importance but remains a challenge due to the amphoteric behavior of the dopant atoms. Here we show that placing a narrow ...
Heavy Enzymes and the Rational Redesign of Protein Catalysts
(Wiley, 2019-11-18)
An unsolved mystery in biology concerns the link between enzyme catalysis and protein motions. Comparison between isotopically labelled “heavy” dihydrofolate reductases and their natural‐abundance counterparts has suggested ...
Dielectric Confinement Enables Molecular Coupling in Stacked Colloidal Nanoplatelets
(American Chemical Society, 2020-04-09)
We show theoretically that carriers confined in semiconductor colloidal nanoplatelets (NPLs) sense the presence of neighbor, cofacially stacked NPLs in their energy spectrum. When approaching identical NPLs, the otherwise ...
Screening of Pesticides and Polycyclic Aromatic Hydrocarbons in Feeds and Fish Tissues by Gas Chromatography Coupled to High-Resolution Mass Spectrometry Using Atmospheric Pressure Chemical Ionization
(American Chemical Society, 2014-02)
This paper reports a wide-scope screening for detection and identification of pesticides and polycyclic aromatic hydrocarbons (PAHs) in feeds and fish tissues. QuEChERS sample treatment was applied, using freezing as an ...
Identifying and explaining vibrational modes of sanbornite (low- BaSi2O5) and Ba5Si8O21: A joint experimental and theoretical study
(Elsevier, 2021)
We report here the analysis of vibrational properties of the sanbornite (low-BaSi2O5) and
Ba5Si8O21 using theoretical and experimental approaches, as well as results of high temperature
experiments up to 1100-1150 ̊C. ...