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Journal Papers
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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
Adsorption of molecular iodine on the surface of sulfur-doped carbon nanotubes: theoretical study on their interactions, sensor properties, and other applications February 2015
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
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
Selective gas sorption and electrochemical properties of a dicyanamide coordination polymer: Insight from experimental and theoretical study February 2014
Synthesis, spectral characterization and theoretical investigation of some new mercury four coordinated complexes July 2014
Coupled cluster, MP2, and DFT study of structures, stabilities, vibrations, and bonding properties of XXeOH (X= F, Cl, Br, and I) March 2014
Photocatalytic reduction of CO< sub> 2</sub> to CO by a dinuclear carbonyl polypyridyl rhenium (I) complex August 2014
Synthesis, FT-IR, NMR and DFT analysis of a new salophen based on diaminophenazine moiety April 2014
DFT, AIM, and NBO study of the interaction of simple and sulfur-doped graphenes with molecular halogens, CH3OH, CH3SH, H2O, and H2S September 2014
A DFT, AIM and NBO study of adsorption and chemical sensing of iodine by S-doped fullerenes May 2014
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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