Results 21 to 30 of about 51,216 (341)
Novel 1-(4-chlorophenyl)-3-(2-ethoxyphenyl)triazene ligand: Synthesis, X-ray crystallographic studies, spectroscopic characterization and DFT calculations [PDF]
Chemical Review and Letters, 2019 In the present work, a combined theoretical and experimental investigation on the properties of 1-(4-chlorophenyl)-3-(2-ethoxyphenyl)triazene is reported.
Fatemeh Valinia +2 more
doaj +1 more source
RSC Advances, 2021 The application of low-dimensional nanomaterials in clinical practice as efficient sensors has been increasing day by day due to progress in the field of nanoscience.
M. Miah +4 more
semanticscholar +1 more source
Normobaric Oxygen May Ameliorate Cerebral Venous Outflow Disturbance-Related Neurological Symptoms
Frontiers in Neurology, 2020 Cerebral venous outflow disturbance (CVOD) has begun to garner the attention of researches owing to a series of clinical symptoms that impose a significant impact on people's quality of life. Herein, we aimed to investigate whether normobaric oxygen (NBO)
Jiayue Ding +23 more
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DFT study and NBO analysis of solvation/substituent effects of 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives [PDF]
Journal of the Serbian Chemical Society, 2020 In this work, to determine natural bond orbital (NBO) analysis, solvation and substituent effects for electron-releasing substituents (CH3, OH) and electron-withdrawing derivatives (Cl, NO2, CF3) in para positions on the molecular structure of the ...
Miar Marzieh +4 more
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Chemistry – A European Journal, 2023 AbstractA precise investigation of NbO has been carried out by advanced electron microscopy combined with powder and single crystal X‐ray diffraction (XRD). The structure of pristine NbO has been determined as Pm‐3 m space group (SG) with a = 4.211 Å and the positions of Nb and O at the 3c and 3d Wyckoff positions, respectively, which is consistent ...
Chengmin Li +6 more
openaire +4 more sources
First principles study of a sodium borosilicate glass-former II: The glass state [PDF]
, 2014 We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the radial distribution functions g_BO(r) and g_BNa(r) is due to the presence ...
Ispas, Simona +2 more
core +3 more sources
Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2020 Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set.
Anoop Kumar Pandey +2 more
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Evidence-Based Complementary and Alternative Medicine, 2021 Objectives Normobaric oxygen (NBO) therapy has great clinical potential in the treatment of ischemic stroke, but its underlying mechanism is unknown. Our study aimed to investigate the role of autophagy during the application of NBO on cerebral ischemia ...
Meng Wang +4 more
semanticscholar +1 more source
Crystals, 2020 An organic supramolecular salt hydrate (imidazolium:N-phthalolylglycinate:H2O; IM+-NPG−-HYD) has been examined for its charge-transfer (CT) characteristics. Accordingly, IM+−NPG−−HYD has been characterized thoroughly using various
Mohammad Usman +4 more
doaj +1 more source
Orbital: The Electronic Journal of Chemistry, 2021 This paper presents the conformational analysis of three chalcone compounds, 1'-nitro-4-hydroxy-3-metoxychalcoea (o-CHAL), 2'-nitro-4-hydroxy-3-metoxychalcone (m-CHAL) and 3'-nitro-4-hydroxiy3-metoxychalcone (p-CHAL).
Hualace Vinicius Emiliano +3 more
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