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السجلات المعروضة 11 -- 20 من 23
Quantum chemical computations, fluorescence spectral features and molecular docking of two biologically active heterocyclic class of compounds
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Elsevier B.V.
, 2021 , Article)
This work is an effort for determination of excited and ground state values of dipole moments and also for quantum chemical computation of two biologically active heterocyclic class of compounds namely of 3-[2-Oxo-2-(2-o ...
Ab-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery
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Elsevier B.V.
, 2021 , Article)
In this work, the interaction of methane and carbon dioxide on α-quartz with surface 001, with a siloxane termination (dense) surface was investigated by means of Ab-Initio Molecular Dynamics. Different temperatures were ...
Computational exploration of the effect of molecular medium on the tautomerization of azo prodrug of 5-aminosalicylic acid
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Elsevier Inc.
, 2019 , Article)
The characterization of potential tautomerization of pharmaceutical materials has significant importance. Sulfasalazine (SSZ) is a prodrug that bears 5-aminosalicylic acid and pyridylamino-sulfonyl-phenyl moieties bridged ...
Effect of pH on acidic and basic chelating agents used in the removal of iron sulfide scales: A computational study
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Elsevier B.V.
, 2019 , Article)
Iron sulfide scale is a major challenge in the upstream section of the oil and gas industry. It is responsible for precipitate formation in tubulars, and it damages equipment. This leads to a loss in production. Mechanical ...
A computational study on molecular structure and stability of tautomers of dipyrrole-based phenanthroline analogue
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Elsevier B.V.
, 2018 , Article)
This work reports structure and stability of different tautomers of a newly-designed analogue of 1,10-phenanthroline-5,6-dione (the di-keto structure (DK) derived from 1H,8H-pyrrolo[3,2-g]indole (PI)) using quantum chemical ...
On the encapsulation of Olsalazine by ?-cyclodextrin: A DFT-based computational and spectroscopic investigations
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Elsevier B.V.
, 2019 , Article)
In this work, the supramolecular host-guest interaction of the prodrug Olsalazine (OLZ) and β-Cyclodextrin (β-CD) was examined experimentally and computationally. Experimentally, employing the UV–Vis spectroscopic method ...
Bimetallic palladium-supported halloysite nanotubes for low temperature CO oxidation: Experimental and DFT insights
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Elsevier B.V.
, 2019 , Article)
The design and fabrication of novel metal-supported catalysts for energy conversion and heterogeneous catalysis is a pivotal theme. Herein, we present the synthesis of bimetallic palladium nanoalloys supported on halloysite ...
A gossypol derivative as an efficient corrosion inhibitor for St2 steel in 1 M HCl + 1 M KCl: An experimental and theoretical investigation
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Elsevier B.V.
, 2021 , Article)
Currently, there are several types of corrosion inhibitors were studied. The new type of corrosion inhibitor based on a gossypol derivative was first introduced. The anti-corrosion performance of 6-aminopenicillanic acid ...
Effects of potassium hydroxide and aluminum oxide on the performance of a modified solvay process for CO2 capture: A comparative study
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John Wiley and Sons Ltd
, 2021 , Article)
In a previous work, the overall performance of modified Solvay process was investigated in the absence of ammonia, where carbon dioxide and brine treatments were accomplished in a single reaction and in the presence of ...
A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs
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Elsevier Inc.
, 2013 , Article)
Metal organic frameworks (such as commercial Basolite®) display significant promise for CO2 capture and storage. Here, in order to monitor CO2 capture of Basolite®, we combined high pressure CO2 adsorption with high-pressure ...