Theoretical Investigation of Doping Effect of Fe for SnWO4 in Electronic Structure and Optical Properties: DFT Based First Principle Study
1. Theoretical Investigation of Doping Effect of Fe for SnWO4 in Electronic Structure and Optical Properties: DFT Based First Principle Study

Md Mahmud Hasan; Ajoy Kumer; Unesco Chakma

Volume 3, Issue 5 , Summer 2020, , Pages 639-644

http://dx.doi.org/10.22034/ajca.2020.106137

Abstract
  In this work, the electronic band structures, total density of state, partial density of state, and optical properties were investigated using the first principle method for SnWO4 ...  Read More
Electronics Structure and Optical Properties of Ag2BiO3, (Ag2)0.88Fe0.12BiO3: A First Principle Approach
2. Electronics Structure and Optical Properties of Ag2BiO3, (Ag2)0.88Fe0.12BiO3: A First Principle Approach

Unesco Chakma; Ajoy Kumer; Kamal Bikash Chakma; Md. Tawhidul Islam; Debashis Howlader

Volume 3, Issue 4 , July and August 2020, , Pages 542-550

http://dx.doi.org/10.33945/SAMI/AJCA.2020.4.15

Abstract
  Electronic band structures, the total density of state, partial density of state and optical properties were investigated using first principle method for Ag2BiO3 via Generalized Gradient ...  Read More
The prediction and theoretical study for chemical reactivity, thermophysical and biological activity of morpholinium nitrate and nitrite ionic liquid crystals: A DFT study
3. The prediction and theoretical study for chemical reactivity, thermophysical and biological activity of morpholinium nitrate and nitrite ionic liquid crystals: A DFT study

Mohammad Jahidul Islam; Ajoy Kumer; Nuruzzaman Sarker; Sunanda Paul; Afroza Zannat

Volume 2, Issue 4 , Summer 2019, , Pages 316-326

http://dx.doi.org/10.33945/SAMI/AJCA.2019.4.5

Abstract
  As the morpholine and morphine have been used all over the world as pain killer drugs even used in cancer treatment, so the morpholine is more demanding chemical molecule. In our work, ...  Read More
The Theoretical Prediction of Thermophysical properties, HOMO, LUMO, QSAR and Biological Indics of Cannabinoids (CBD) and Tetrahhdrocannabinol (THC) by Computational Chemistry
4. The Theoretical Prediction of Thermophysical properties, HOMO, LUMO, QSAR and Biological Indics of Cannabinoids (CBD) and Tetrahhdrocannabinol (THC) by Computational Chemistry

Ajoy Kumer; Nuruzzaman Sarker; Sunanda Paul; Afroza Zannat

Volume 2, Issue 3 , Summer 2019, , Pages 190-202

http://dx.doi.org/10.33945/SAMI/AJCA.2019.2.190202

Abstract
  Some thermophysical parameters of CBD and THC such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, heat of formation, and chemical reactivity ...  Read More