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Now showing items 21-30 of 33
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
(
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
(
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 ...
Engineering the band gap of BN and BC2N nanotubes based on T-graphene sheets using a transverse electric field: Density functional theory study
(
Elsevier
, 2022 , Article)
A new class of nanotubes formed by rolling boron nitride (BN) and boron carbonitride (BC2N) sheets in the form of T-graphene is suggested in this work. The structural and electronic properties of these nanotubes, named ...
A gossypol derivative as an efficient corrosion inhibitor for St2 steel in 1 M HCl + 1 M KCl: An experimental and theoretical investigation
(
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
(
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 ...
Vanadium Carbide (V4C3) MXene as an Efficient Anode for Li-Ion and Na-Ion Batteries
(
MDPI
, 2022 , Article)
Li-ion batteries (LIBs) and Na-ion batteries (SIBs) are deemed green and efficient electrochemical energy storage and generation devices; meanwhile, acquiring a competent anode remains a serious challenge. Herein, the ...
A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs
(
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 ...
Synthesis and performance evaluation of poly (acrylamide-co-malonic acid) as FeS scale inhibitor: experimental and theoretical investigations
(
Institute for Ionics
, 2023 , Article)
This article reports on poly (acrylamide-co-malonic acid) and poly(AM-co-MAc) copolymers that inhibit the iron sulfide scale. The iron sulfide scale is considered as one of the most challenging oilfield scales to dissolve ...
Computational study on oxynitride perovskites for CO2 photoreduction
(
Elsevier Ltd
, 2016 , Article)
The photocatalytic conversion of CO2 into chemical fuels is an attractive route for recycling this greenhouse gas. However, the large scale application of such approach is limited by the low selectivity and activity of the ...