Ara
Toplam kayıt 527, listelenen: 521-527
In silico exploration of O-H center dot center dot center dot X2+ (X = Cu, Ag, Hg) interaction, targeted adsorption zone, charge density iso-surface, O-H proton analysis and topographic parameters theory for calix[6]arene and calix[8]arene as model
(Elsevier, 2021)
In this work, the best adsorption targeted zones of the metal cations Ag2+, Cu2+ and Hg2+ at the surfaces or inside, outside the cavity of the calix[6] (CX[6]), calix[8]arene (CX[8]), NUBMOM (NUB-.) and LAYKUR (LAY-.) have ...
Theoretical assessment of calix[4]arene-N-beta-ketoimine (n=1-4) derivatives: Conformational studies, optoelectronic, and sensing of Cu(2+)cation
(Springer, 2021)
Herein, we have investigated the key functions of the calix[4]arene, abbreviated as CX [1], and designed its several derivatives by substitution of the functional groups. Molecular geometry provides an intuitive understanding ...
SYNTHESIS, CHARACTERIZATION, THERMAL, X-RAY, AND DFT ANALYSES OF 6-TERT-BUTYL 3-ETHYL 2-[(3-METHOXY/5-BROMO)-2-HYDROXY AND (3-NITRO/3-METHOXY)BENZYLIDENEAMINO]- 4,5-DIHYDROTHIENO[2,3-C]PYRIDINE-3,6(7H)-DICARBOXYLATE
(Pleiades Publishing Inc, 2021)
In this work, 6-tert-butyl 3-ethyl 2-amino-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate is synthesized from starting tert-butyl 4-oxopiperidine-1-carboxylate, ethyl cyanomalonate, and sulfur, and then, coupled ...
Molecular stabilities, conformational analyses and molecular docking studies of benzimidazole derivatives bearing 1,2,4-triazole as EGFR inhibitors
(Springer/Plenum Publishers, 2021)
A detailed study of the tautomeric properties, the conformations, and the mechanism behind the anti-cancer properties of 5-{[2-(4-methoxyphenyl)-1H-benzimidazol-1-yl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione ...
A multidisciplinary approach to coronavirus disease (COVID-19)
(MDPI, 2021)
Since December 2019, humanity has faced an important global threat. Many studies have been published on the origin, structure, and mechanism of action of the SARS-CoV-2 virus and the treatment of its disease. The priority ...
A data-driven approach based on deep neural networks for lithium-ion battery prognostics
(Springer London Ltd, 2021)
Remaining useful life estimation is gaining attention in many real-world applications to alleviate maintenance expenses and increase system reliability and efficiency. Deep learning approaches have recently provided a ...
Multi-step influenza outbreak forecasting using deep LSTM network and genetic algorithm
(Pergamon-Elsevier Science Ltd, 2021)
Influenza epidemic is a serious public health problem that has attracted worldwide attention due to cause cases of severe illness, an enormous economic burden, and even deaths worldwide each year. Forecasting influenza ...