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Photoluminescence emissions of Ca1−xWO4:xEu3+: Bridging between experiment and DFT calculations
(ElsevierChinese Society of Rare Earth, 2022-10-15)
In this work, the impact of the doping process on the photoluminescence emission of CaWO4 as a function of the concentration of Eu3+ cation (0.01 mol%, 0.02 mol%, 0.04 mol%, 0.06 mol%, 0.08 mol%, and 0.10 mol%) is discussed ...
Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods
(Royal Society of Chemistry, 2020-06-25)
SARS-CoV-2 Mpro is one of the enzymes essential for the replication process of the virus responsible for the
COVID-19 pandemic. This work is focused on exploring its proteolysis reaction by means of QM/MM
methods. The ...
Transfer hydrogenations catalyzed by streptavidin-hosted secondary amine organocatalysts
(Royal Society of Chemistry, 2021-02-21)
Here, the streptavidin–biotin technology was applied to enable
organocatalytic transfer hydrogenation. By introducing a biotintethered pyrrolidine (1) to the tetrameric streptavidin (T-Sav), the
resulting hybrid catalyst ...
Towards the scale-up of the formation of nanoparticles on α -Ag 2 WO 4 with bactericidal properties by femtosecond laser irradiation
(Nature Publishing Group, 2018)
In recent years, complex nanocomposites formed by Ag nanoparticles coupled to an α-Ag2WO4 semiconductor network have emerged as promising bactericides, where the semiconductor attracts bacterial agents and Ag nanoparticles ...
Valence bond approach and Verma bases
(Springer, 2018-02)
The unitary group approach (UGA) to the many-fermion problem is based on the Gel’fand–Tsetlin (G–T) representation theory of the unitary or general linear groups. It exploits the group chain U(n)⊃U(n−1)⊃⋯⊃U(2)⊃U(1) and ...
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 ...
Direct preparation of standard functional interfaces in oxide heterostructures for 2DEG analysis through beam-induced platinum contacts
(AIP Publishing, 2018-09-24)
Two-dimensional electron gas (2DEG) in SrTiO3/LaAlO3 heterostructures has been extensively studied in the last few years; however, little attention has been given to a practical way to contact electrically the low dimensional ...
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 ...
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 ...