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Morphology and Band Structure of Orthorhombic PbS Nanoplatelets: An Indirect Band Gap Material
(American Chemical Society, 2021-01-12)
PbS quantum dots and nanoplatelets (NPLs) are of enormous interest in the development of optoelectronic devices. However, some important aspects of their nature remain unclear. Recent studies have revealed that colloidal ...
Why Are Some Enzymes Dimers? Flexibility and Catalysis in Thermotoga maritima Dihydrofolate Reductase
(American Chemical Society, 2019-05-13)
Dihydrofolate reductase from Thermotoga maritima (TmDFHFR) is a dimeric thermophilic enzyme that catalyzes the hydride transfer from the cofactor NADPH to dihydrofolate less efficiently than other DHFR enzymes, such as the ...
Tuning intraband and interband transition rates via excitonic correlation in low-dimensional semiconductors
(ACS Publications, 2018-08)
We show that electron-hole correlation can be used to tune interband and intra-
band optical transition rates in semiconductor nanostructures with at least one weakly
confined direction. The valence-to-conduction band ...
Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4′-O-Nucleotidyltransferase
(Frontiers Media, 2019-01-29)
This work is focused on mechanistic studies of the transfer of an adenylyl group
(Adenoside-5′-monophosfate) from adenosine 5′-triphosphate (ATP) to a OH-4′ hydroxyl
group of an antibiotic. Using hybrid quantum ...
An experimental and theoretical investigation on the optical and photocatalytic properties of ZnS nanoparticles
(Elsevier, 2017-04)
From the viewpoints of materials chemistry and physical chemistry, crystal structure directly determines the electronic structure and furthermore their optical and photocatalytic properties. Zinc sulfide (ZnS) nanoparticles ...
Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase
(Royal Society of Chemistry, 2018)
The origin of the catalytic power of enzymes has been a question of debate for a long time. In this regard, the possible contribution of protein dynamics in enzymatic catalysis has become one of the most controversial ...
Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase Enzyme
(ACS, 2016-03)
Human aromatase (CYP19A1) aromatizes the androgens to form estrogens via a three-step oxidative process. The
estrogens are necessary in humans, mainly in women, because of the role they play in sexual and reproductive ...
Characterization of a recently detected halogenated aminorex derivative: para-fluoro-4-methylaminorex (4′F-4-MAR)
(Nature Research, 2019)
Despite the fact that 33% of the new psychoactive substances seized in 2015 were synthetic cathinones, the number of these derivatives has been decreasing in the last years, probably as a consequence of the unfavourable ...
Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study
(Elsevier, 2018-09-15)
The present study illustrates how density functional theory calculations can rationalize the surface structure and magnetism for the low-index (1 1 0), (1 0 1), (1 0 0), (0 0 1), (1 1 1), and (0 1 2) surfaces of MnTiO3. A ...
Inactivation of SARS-CoV-2 by a chitosan/α-Ag2WO4 composite generated by femtosecond laser irradiation
(Nature Research, 2022)
In the current COVID‑19 pandemic, the next generation of innovative materials with enhanced anti‑
SARS‑CoV‑2 activity is urgently needed to prevent the spread of this virus within the community.
Herein, we report the ...