Articles by keywords "DFT"
First-principles investigations of physical properties of Nd doped FeSi compound
- Year: 2024
- Volume: 52
- Issue: 4
- 50
- 3279
- Pages: 23-32
Ab initio study of Hydrogen and Lithium behaviors in Cu2O
- Year: 2023
- Volume: 51
- Issue: 4
- 34
- 2125
- Pages: 172-185
Ab initio calculations of electronic band structure of ideal and defective CdMnS
- Year: 2022
- Volume: 48
- Issue: 3
- 22
- 2449
- Pages: 419-427
Comparative study of adsorption of ozone molecule on pristine and Si doped Single Wall Carbon Nanotube by density functional theory
- Year: 2019
- Volume: 42
- Issue: 3
- 13
- 3204
- Pages: 280-287
Ab initio studies of silver precursor for febid: Ag(PMe3)n n=2,3,4
- Year: 2018
- Volume: 39
- Issue: 1
- 3
- 2613
- Pages: 21-26