Molecular Design and Dynamic Simulations of Some Novel Antioxidant Lubricant Additives [PDF]
Journal of Chemical and Petroleum Engineering, 2021 A quantitative structure-property relationship (QSPR) in-silico study was performed to develop a mathematical model that correlates 2D and 3D descriptors of 37 antioxidant lubricant additives (compounds) with their properties.
Abdulfatai Usman +3 more
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Quantum Chemical Study of Hydroxychloroquine and Chloroquine Drugs Used as a Treatment of COVID-19 [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2022 Two drugs have been authorized by the Algerian health Ministry to be used in Algeria to treat coronavirus disease 2019 (COVID-19) patients, once is Hydroxychloroquine (HCQ) and the other is Chloroquine (CQ). These drugs have been theoretically studied in
Nadjib Chafai +3 more
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Bioanalytical and Theoretical Studies of the Spectrophotometrically Investigated Iridium (III)-3-Hydroxy-2-(4-Methoxyphenyl)-4H-Chromen-4-one Complex [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2023 A pioneering approach for the spectrophotometric inquisition of microscale amounts of iridium (III) under aqueous conditions has been explored using a novel benzopyran derivative, 3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one (HMPC) as a ligand, hence ...
Masrat Mohmad +7 more
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Structural and Thermodynamic Properties oF Cu2ZnSnS4 Material: Theoretical Prediction
Annals of West University of Timisoara: Physics, 2023 The present work aims to investigate the structural and thermodynamic properties of homogenous tetragonal Cu2ZnSnS4 (CZTS) absorber material in Kesterite phase using first-principle calculations based on density functional theory (DFT).
Boutahar L. +3 more
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Photocatalytic degradation and adsorption of Rhodamin B dye on CdSe and CdS nanoparticles [PDF]
شیمی کاربردی روز, 2020 Herein, we study the adsorption and photodegradation of Rhodamin B (RhB) dye on surfaces of CdSe and CdS nanoparticles. First, the nanoparticles were synthesized and characterized.
Mehdi Irani +3 more
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Annals of West University of Timisoara: Physics, 2023 Magnetocaloric refrigeration is an integral part of technology and is under constant investigation. In this regard, the characterization of the magnetocaloric materials used is of major concern.
Koudjeti N.N. +5 more
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Interaction of atomic hydrogen with monometallic Au(100), Cu(100), Pt(100) surfaces and surface of bimetallic Au@Cu(100), Au@Pt(100) overlayer systems: The role of magnetism [PDF]
Hydrogen, Fuel Cell & Energy Storage, 2018 The spin-polarized calculations in generalized gradient approximation density–functional theory (GGA–DFT) have been used to show how the existence of second metals can modify the atomic hydrogen adsorption on Au (100), Cu (100), and Pt (100) surfaces ...
Razeih Habibpour, Eslam Kashi
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Ibuprofen and Paracetamol when They Meet: Quantum Theory of Atoms in Molecules Perspective
Cumhuriyet Science Journal, 2023 Ibuprofen (IBP) and paracetamol (PCM) are widely used and prescribed two drugs for particularly their effects in reducing pain and fever. For enhanced pain relief, combinations of IBP and PCM are considered another option rather than taken each drug ...
Cemal Parlak +3 more
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Cumhuriyet Science Journal, 2023 Two new, bis-1,3,4-thiadiazoles derivatives (I and II), were prepared by cyclization reaction of oxalic acid with N-alkyl/allyl thiosemicarbazides and phosphorous oxychloride (POCl3).
Muhammet Çavuş, Şükriye Çakmak
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Reactions of copper(II) bromide with 2,6-diacetylpyridine bis(phenyl-hydrazone) (L)-molecular and crystal structure of L and its mixed-valence complex [CuIIL2][CuI2Br4] [PDF]
Journal of the Serbian Chemical Society, 2022 Utilizing X-ray crystallography, the crystal and molecular structures of 2,6-diacetylpyridine bis(phenylhydrazone) (L) were determined. The energetics of the intermolecular interactions in the crystal structure were assessed with computational methods ...
Rodić Marko V. +8 more
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