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A DFT study of inter-and intramolecular proton transfer in 2-selenobarbituric acid tautomers |
May |
2015 |
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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 |
|
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 |
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An Exceptional Functionalization of Doped Fullerene Observed via Theoretical Studies on the Interactions of Sulfur‐ Doped Fullerenes with Halogens and Halides |
September |
2015 |
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DFT, QTAIM, and NBO Study of Adsorption of Rare Gases into and on the Surface of Sulfur-Doped, Single-Wall Carbon Nanotubes |
April |
2015 |
|
Syntheses, studies and crystal structure of new coordination polymers of mercury (II) with phenylcyanamide derivative ligands |
June |
2014 |
|
Structural and theoretical studies of mono and di-insertion of symmetric alkynes into the Pd–C σ bond of cyclopalladated secondary ( tert-butyl and ethyl) benzylamines |
January |
2014 |
|
A theoretical study of stabilities, reactivities and bonding properties of XKrOH (X= F, Cl, Br and I) as potential new krypton compounds using coupled cluster, MP2 and DFT calculations |
November |
2014 |
|
Study of binding energies using DFT methods, vibrational frequencies and solvent effects in the interaction of silver ions with uracil tautomers |
Spring |
2014 |
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Selective gas sorption and electrochemical properties of a dicyanamide coordination polymer: Insight from experimental and theoretical study |
February |
2014 |
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Synthesis, spectral characterization and theoretical investigation of some new mercury four coordinated complexes |
July |
2014 |
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Coupled cluster, MP2, and DFT study of structures, stabilities, vibrations, and bonding properties of XXeOH (X= F, Cl, Br, and I) |
March |
2014 |
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Photocatalytic reduction of CO< sub> 2</sub> to CO by a dinuclear carbonyl polypyridyl rhenium (I) complex |
August |
2014 |
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Synthesis, FT-IR, NMR and DFT analysis of a new salophen based on diaminophenazine moiety |
April |
2014 |
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DFT, AIM, and NBO study of the interaction of simple and sulfur-doped graphenes with molecular halogens, CH3OH, CH3SH, H2O, and H2S |
September |
2014 |
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A DFT, AIM and NBO study of adsorption and chemical sensing of iodine by S-doped fullerenes |
May |
2014 |
