Volume 8 (2024)
Volume 7 (2023)
Volume 6 (2022)
Volume 5 (2021)
Volume 4 (2020)
Volume 3 (2019)
Volume 2 (2018)
Volume 1 (2017)
Keywords = Density functional theory
Number of Articles: 8
Chloral Hydrate Adsorption on the Surface of Pristine and Al-doped Boron Nitride Nanoclusters: A Comprehensive and Comparative Theoretical Study
Volume 8, Issue 2 , February 2024, , Pages 72-84
Abstract
This study investigated the potential of pristine and Al-doped BN nanoclusters (B12N12, AlB11N12) as adsorbents and sensing materials for the removal and detection of Chloral hydrate ... Read More
Sensing of Lomustine Drug by Pure and Doped C48 Nanoclusters: DFT Calculations
Volume 6, Issue 10 , October 2022, , Pages 790-800
Abstract
Interaction of lomustine with pure C48 and Al-, Si-, Ge-, and Ga-doped C47 nanoclusters was reviewed. The calculation was done using density functional theory (DFT) with the GAMESS ... Read More
In Silico Study of Metoclopramide as A Small Molecule of Dopamine D2 Receptor: a Quantum-Mechanical (QM) Based Molecular Docking Treatment
Volume 4, Issue 1 , January and February 2020, , Pages 19-33
Abstract
The present research exploration will contain studying the molecular structure, bonds nature, stability, reactivity and electronic properties of the title molecule.The molecular optimization ... Read More
Adsorption of Tetryl on the Surface of B12N12: A Comprehensive DFT Study
Volume 4, Issue 1 , January and February 2020, , Pages 40-54
Abstract
In this study, the adsorption of tetryl on the surface of boron nitride cage was evaluated by density functional theory. For this purpose, the structures of tetryl, B12N12, and the ... Read More
Evaluating Adsorption of Proline Amino Acid on the Surface of Fullerene (C60) and Carbon Nanocone by Density Functional Theory
Volume 4, Issue 1 , January and February 2020, , Pages 68-79
Abstract
Determination of proline is of great importance and investigating the interaction of this amino acid with nanostructures play a key role in the construction of novel appropriate sensors ... Read More
Lithium–functionalization of Pyrrole–n–carboxylic Acids (n=1, 2, 3)
Volume 3, Issue 6 , November and December 2019, , Pages 663-672
Abstract
Functionalization processes of neutral and ionic forms of the singular lithium element (Li/Li+) by the pyrrole–n–carboxylic acid (PnCA; n=1, 2, 3) have been investigated ... Read More![Insight into the Stability, Reactivity, Structural and Spectral Properties of the Anti, Syn-endo and Syn-exo Isomers of Bis(N-ethoxy-N-ethyl-dithiocarbamato)Nitrido Technetium-99m [99mTc-N(NOEt)2] Radiopharmaceutical](data/chemm/coversheet/491526889131.jpg)
Insight into the Stability, Reactivity, Structural and Spectral Properties of the Anti, Syn-endo and Syn-exo Isomers of Bis(N-ethoxy-N-ethyl-dithiocarbamato)Nitrido Technetium-99m [99mTc-N(NOEt)2] Radiopharmaceutical
Volume 2, Issue 3 , July 2018, , Pages 223-238
Abstract
(Ethoxy(ethyl)amino)methanedithiol is used in nuclear medicines as a ligand for the preparation of diagnostic radiopharmaceuticals. Among the available radionuclide tracers, technetium-99m ... Read More
Electrochemical and Simulation Analysis of Salen as a Corrosion Inhibitor
Volume 2, Issue 2 , April 2018, , Pages 114-127