List of Articles DFT

• Open Access Article
  • Abstract Page
  • Full-Text
  
  1 - First–Principle Calculation of the Electronic and Optical Properties of Nanolayered ZnO Polymorphs by PBE and mBJ Density Functionals
  S. Javad Mousavi
  20.1001.1.24237361.2017.2.4.1.1
• Open Access Article
  • Abstract Page
  • Full-Text
  
  2 - Computational Investigation on Structural Properties of Carbon Nanotube Binding to Nucleotides According to the QM Methods
  Nima Karachi Masoomeh Emadi Mojtaba Servatkhah
  20.1001.1.24237361.2019.4.1.7.5
• Open Access Article
  • Abstract Page
  • Full-Text
  
  3 - Vacancy Defects Induced Magnetism in Armchair Graphdiyne Nanoribbon
  Somayeh Fotoohi Saeed Haji Nasiri
  20.1001.1.24237361.2019.4.4.2.6
• Open Access Article
  • Abstract Page
  • Full-Text
  
  4 - Ab–initio study of the electronic and optical traits of Na0.5Bi0.5TiO3 nanostructured thin film
  Mohammadreza Askaripour Lahiji Ali Abdolahzadeh Ziabari
  20.1001.1.24237361.2019.4.3.4.6
• Open Access Article
  • Abstract Page
  • Full-Text
  
  5 - Optoelectronical Properties of a Metalloid-Doped B12N12 Nano-Cage
  elham tazikeh fatemeh azimi fariborz kaveh majid monajemi
  20.1001.1.24237361.2020.5.1.7.2
• Open Access Article
  • Abstract Page
  • Full-Text
  
  6 - Electronic, Optical, and Thermoelectric Properties of BaFe2-xZnxAs2(x=0,1,2)orthorhombic Polymorphs: DFT Study
  Tahereh Niazkar Gholamabbas Shams zahra soltani
  10.30495/jopn.2021.28945.1237
  20.1001.1.24237361.2021.6.3.6.2
• Open Access Article
  • Abstract Page
  • Full-Text
  
  7 - Adsorption Behaviour of CO Molecule on Mg16M—O2 Nanostructures (M=Be, Mg, and Ca): A DFT Study
  Mahmood Reza Dehghan sara ahmadi
  10.30495/jopn.2021.4538
  20.1001.1.24237361.2021.6.1.1.3
• Open Access Article
  • Abstract Page
  • Full-Text
  
  8 - Ab-initio LSDA Study of the Electronic States of Nano Scale Layered LaCoO3/Mn Compound: Hubbard Parameter Optimization
  S. Javad Mousavi
  20.1001.1.24237361.2020.5.4.7.8
• Open Access Article
  • Abstract Page
  • Full-Text
  
  9 - Theoretical assessment of oxygen adsorption behavior onto pristine, Be-and Ca-doped Mg17 nanoclusters
  Mahmood Reza Dehghan Sara Ahmadi Zahrabatoul Mosapour Kotena
  10.30495/jopn.2022.29515.1245
  20.1001.1.24237361.2022.7.3.1.4
• Open Access Article
  • Abstract Page
  • Full-Text
  
  10 - First-Principles Study of Optical Aspects of Penta-Graphene and T-Carbon under External Stress and Hydrostatic Pressure
  Hamidreza Alborznia