Computational approach of palladium (II) complex ions with binuclear diamine ligands thermo-physical, chemical, and biological properties: a dft study
1. Computational approach of palladium (II) complex ions with binuclear diamine ligands thermo-physical, chemical, and biological properties: a dft study

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

Volume 3, Issue 1 , Winter 2020, , Pages 67-81

http://dx.doi.org/10.26655/AJNANOMAT.2020.1.7

Abstract
  Incomputational chemistry through various basis sets, it is possible to design new molecules and discuss their use through their physical, chemical, biochemical studies. Chemical activity, ...  Read More
A DFT, NBO, RDG, MEP and thermodynamic sudy of acrolein interaction with pristine and Ga‒doped boron phosphide nanotube
2. 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
3. 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
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)
4. 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