|
Coupled cluster, MP2, and DFT study of structures, stabilities, vibrations, and bonding properties of XXeOH (X= F, Cl, Br, and I) |
March |
2014 |
|
Adsorption of molecular iodine on the surface of sulfur-doped carbon nanotubes: theoretical study on their interactions, sensor properties, and other applications |
February |
2015 |
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Study of Noncovalent Interactions of End-Caped Sulfur-Doped Carbon Nanotubes Using DFT, QTAIM, NBO and NCI Calculations |
August |
2015 |
|
Deep Eutectic Solvent as a Recyclable Catalyst for Three-Component Synthesis of b-Amino Carbonyls |
March |
2015 |
|
An Exceptional Functionalization of Doped Fullerene Observed via Theoretical Studies on the Interactions of Sulfur‐ Doped Fullerenes with Halogens and Halides |
September |
2015 |
|
DFT, QTAIM, and NBO Study of Adsorption of Rare Gases into and on the Surface of Sulfur-Doped, Single-Wall Carbon Nanotubes |
April |
2015 |
|
A DFT study of inter-and intramolecular proton transfer in 2-selenobarbituric acid tautomers |
May |
2015 |
|
New mixed ligand palladium (II) complexes based on the antiepileptic drug sodium valproate and bioactive nitrogen-donor ligands: Synthesis, structural characterization, binding interactions with DNA and BSA, in vitro cytotoxicity studies and DFT calculati |
June |
2015 |
|
Pyrazinamide drug interacting with Co (III) and Zn (II) metal ions based on 2, 2′-bipyridine and 1, 10-phenanthroline ligands: Synthesis, studies and crystal structure, DFT calculations and antibacterial assays |
January |
2015 |
|
Molecular dynamics study of biodegradation of azo dyes via their interactions with AzrC azoreductase |
July |
2015 |
|
Study of noncovalent interactions of end-caped sulfur-doped carbon nanotubes using DFT, QTAIM, NBO and NCI calculations |
March |
2016 |
|
The Substituent Effect on the Energy Profiles of Inter and Intramolecular Proton Transfers between Phosphine Oxide‐Phosphinous Acid Tautomers |
July |
2016 |
|
One-pot synthesis of quinoline derivatives using choline chloride/tin (II) chloride deep eutectic solvent as a green catalyst |
May |
2016 |
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The synthesis of coumarin derivatives using choline chloride/zinc chloride as a deep eutectic solvent |
January |
2016 |
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A sulfur doped carbon nanotube as a potential catalyst for the oxygen reduction reaction |
May |
2016 |
|
Molecular dynamics study of biodegradation of azo dyes via their interactions with AzrC azoreductase |
Winter |
2016 |
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A molecular dynamics investigation on the interaction properties of AzrC and its cofactor |
December |
2016 |
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A simple synthesis of sulfur-doped graphene using sulfur powder by chemical vapor deposition |
March |
2016 |
|
Synthesis of 14H‑dibenzo xanthene derivatives using choline chloride/tin(II) chloride deep eutectic solvent and Fe3O4/ƛ‑carrageenan/Zn(II) |
January |
2017 |
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Zinc cation supported on carrageenan magnetic nanoparticles: A novel, green and efficient catalytic system for one‐pot three component synthesis of quinoline derivatives |
August |
2017 |
