QFA_Articles: Envíos recientes
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Disentangling the effects of Laser and electron irradiation on AgX (X = Cl, Br, and I) : insights from quantum chemical calculations
American Chemical Society (2024-01-22)The effects on the lattice structure and electronic properties of different polymorphs of silver halide, AgX (X = Cl, Br, and I), induced by laser irradiation (LI) and electron irradiation (EI) are investigated using a ... -
Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2
Springer Nature (2024-01-18)The coronavirus disease 2019 (COVID-19) pandemic continues to represent a global public health issue. The viral main protease (Mpro) represents one of the most attractive targets for the development of antiviral drugs. ... -
Discovery of polycyclic aromatic acid metabolites in fish exposed to the petroleum compounds 1-methylphenanthrene and 1,4-dimethylphenanthrene
Elsevier (2024)Most of the polycyclic aromatic hydrocarbons (PAHs) in petroleum are alkylated (alkyl PAHs), still the metabolism of these alkyl PAHs to the expected acid products (polycyclic aromatic acids; PAAs) has yet to be demonstrated ... -
Photoluminescence of Ca10V6O25:Eu3+: A theoretical and experimental approach
Elsevier (2024-01-30)Ca10−xV6O25:xEu (x = 0%, 0.5%, 1%, 2%, 4%, and 8%) samples were synthesized by the microwave-assisted hydrothermal method at low temperature and short time. The corresponding structures were investigated by X-ray diffraction ... -
Spin-Crossing in the (Z)-Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration
American Chemical Society (2024-01-04)Semihydrogenation of internal alkynes catalyzed by the air-stable imidazolyl amino [Mo3S4Cl3(ImNH2)3]+ cluster selectively affords the (Z)-alkene under soft conditions in excellent yields. Experimental results suggest a ...