A DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga‒doped boron phosphide nanotube
1. A DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga‒doped boron phosphide nanotube

Mahdi Rezaei Sameti

Volume 2, Issue 4 , Autumn 2019, , Pages 399-412

http://dx.doi.org/10.26655/AJNANOMAT.2019.4.3

Abstract
  In this research, the interaction of the acrolein (Acr) molecule with the pristine and Ga‒doped boron phosphide nanotube (BPNTs) was investigated using the density functional theory ...  Read More
A computational study of thermophysical, HOMO, LUMO, vibrational spectrum and UV-visible spectrum of cannabicyclol (CBL), and cannabigerol (CBG) using DFT
2. A computational study of thermophysical, HOMO, LUMO, vibrational spectrum and UV-visible spectrum of cannabicyclol (CBL), and cannabigerol (CBG) using DFT

Md Nuruzzaman Sarker; Ajoy Kumer; Mohammad Jahidul Islam; Sunanda Paul

Volume 2, Issue 4 , Autumn 2019, , Pages 439-447

http://dx.doi.org/10.26655/AJNANOMAT.2019.4.8

Abstract
  Cannabicyclol, also called CBL, is one of the least known and studied isomer of cannabinoids in the cannabis plant, and it is the precursor of the different cannabinoids found in marijuana ...  Read More
Conductometric study on the benzoic acid in water+methanol systems at different solution temperatures
3. Conductometric study on the benzoic acid in water+methanol systems at different solution temperatures

Narasimha Raghavendra

Volume 2, Issue 3 , Summer 2019, , Pages 350-355

http://dx.doi.org/10.26655/AJNANOMAT.2019.2.3.8

Abstract
  This research article explores the results of the ion-solvent interaction with the aid of electrical conductivity law of benzoic acid in triple distilled water and different amounts ...  Read More
TD-DFT Calculations, Electronic Structure, NBO , NLO Analysis, Biological Activity, and Electronic Absorption Spectra of Some Novel Schiff base Derivatives
4. TD-DFT Calculations, Electronic Structure, NBO , NLO Analysis, Biological Activity, and Electronic Absorption Spectra of Some Novel Schiff base Derivatives

Shimaa Abdel Halim; Essamhassan G Arafa Gomaa; Shymaa E. Rashedb

Volume 2, Issue 2 , Spring 2019, , Pages 159-185

http://dx.doi.org/10.26655/ajnanomat.2019.3.4

Abstract
  The electronic structure and spectra of schiff base derivatives compounds are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all ...  Read More
Host-guest interaction in chitosan– MX (3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone) complexes in water solution: Density Functional Study
5. Host-guest interaction in chitosan– MX (3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone) complexes in water solution: Density Functional Study

Fatemeh Houshmand; Hamide Neckoudaria; Majid Baghdadi

Volume 2, Issue 1 , Winter 2019, , Pages 49-65

http://dx.doi.org/10.26655/ajnanomat.2019.1.4

Abstract
  The present study is an attempt to provide an insight into the stability, in terms of interaction energy and thermodynamic parameter, and reactivity, quantified by reactivity descriptors, ...  Read More
Understanding the Mechanism of Electrochemical Reduction of CO2 Using Cu/Cu-Based Electrodes: A Review
6. Understanding the Mechanism of Electrochemical Reduction of CO2 Using Cu/Cu-Based Electrodes: A Review

Pigewh Amos; Hitler Louis; Kayode Adesina Adegoke; Ededet Akpan Eno; Akakuru Ozioma Udochukwu; Thomas Odey Magub

Volume 1, Issue 4 , Autumn 2018, , Pages 183-224

http://dx.doi.org/10.26655/ajnanomat.2018.9.2

Abstract
  Interestingly, copper has been identified as an ideal metal catalyst for an industrial scale electrochemical reduction of CO2 to various value-added chemicals relative to other metal ...  Read More
Interaction Parameters for CuCl2 Plus Orange G (OG) at 19.1oC Using Carbon Glassy Electrode (CGE) in KCl Aqueous Solutions
7. Interaction Parameters for CuCl2 Plus Orange G (OG) at 19.1oC Using Carbon Glassy Electrode (CGE) in KCl Aqueous Solutions

Essamhassan G Arafa Gomaa; Moustafa Diab; Adel Elsonbati; Hamed M Abulenader; Asmaa Helmy

Volume 1, Issue 4 , Autumn 2018, , Pages 225-233

http://dx.doi.org/10.26655/ajnanomat.2018.9.3

Abstract
  The redox mechanisms were examined for copper chloride in absence and presence of Orange G (OG) at 19.1°C using Carbon glassy electrode (CGE). The supporting electrolyte used is ...  Read More
A Quantum, NBO, RDG study the interaction of cadmium ion with the pristine, C, P and C&P doped (4,4) armchair boron nitride nanotube (BNNTs)
8. A Quantum, NBO, RDG study the interaction of cadmium ion with the pristine, C, P and C&P doped (4,4) armchair boron nitride nanotube (BNNTs)

Mahdi Rezaei Sameti; B. Amirian

Volume 1, Issue 4 , Autumn 2018, , Pages 262-270

http://dx.doi.org/10.26655/ajnanomat.2018.9.6

Abstract
  In this paper, by using of density function theory (DFT), we have investigated the interaction and adsorption of Cd+2 ion on the interior and exterior surface of pristine, C, P and ...  Read More
Thermodynamic data (Voltammetrically) Estimated for the Interaction of Nano Cadmium Chloride (Ncc) with Isatin Using Glassy Carbon Electrode
9. Thermodynamic data (Voltammetrically) Estimated for the Interaction of Nano Cadmium Chloride (Ncc) with Isatin Using Glassy Carbon Electrode

Mohamed A Morsi; Essam hassan Gomaa; Alaa S Nageeb

Volume 1, Issue 4 , Autumn 2018, , Pages 282-293

http://dx.doi.org/10.26655/ajnanomat.2018.9.8

Abstract
  The redox behavior for nano cadmium chloride (Ncc) was studied using cyclic voltammetry in the absence and presence of isatin (Isa.) on the use carbon glassy electrode (CGE) prepared ...  Read More
Theoretical and Experimental Methods for Studying Volumetric Behavior of Binary mixtures Containing Normal Alkanols
10. Theoretical and Experimental Methods for Studying Volumetric Behavior of Binary mixtures Containing Normal Alkanols

Mohammad Almasi

Volume 1, Issue 3 , Summer 2018, , Pages 166-171

http://dx.doi.org/10.26655/ajnanomat.2018.6.7

Abstract
  In this paper, molecular interactions in the binary mixtures composed of a xylene and selected 1-alkanol (1-butanol up to 1-octanol) were investigated by measurement of the density ...  Read More
Thermodynamic Parameters for solvation of Copper sulphate in (ethanol-water) mixed solvent at different temperatures
11. Thermodynamic Parameters for solvation of Copper sulphate in (ethanol-water) mixed solvent at different temperatures

Radwa Rashad; Esam Gomaa

Volume 1, Issue 2 , Spring 2018, , Pages 81-89

http://dx.doi.org/10.26655/ajnanomat.2018.3.5

Abstract
  The measurements of copper sulphate conductance have happened in binary mixed solvent with ethanol in different mass fraction 0%, 20% and 40% (W/W) (EtOH-H2O) at four different temperatures ...  Read More