List of Articles Density functional theory

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  1 - 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
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  2 - First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase
  Hamdollah Salehi Firoozeh Anis Hoseini
  20.1001.1.24237361.2019.4.2.6.6
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  3 - Ab-initio study of Electronic, Optical, Dynamic and Thermoelectric properties of CuSbX2 (X=S,Se) compounds
  Hamdollah Salehi peiman Amiri rohollah zare Hasanabad
  20.1001.1.24237361.2018.3.2.5.8
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  4 - Carbon Monoxide Gas Sensor Based on ZrSe2 monolayer nanosheet
  Soroush Karimi Khorrami Masoud Berahman Mojtaba Sadeghi
  10.30495/jopn.2022.29652.1250
  20.1001.1.24237361.2022.7.1.4.3
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  5 - First-Principles Study of Optical Aspects of Penta-Graphene and T-Carbon under External Stress and Hydrostatic Pressure
  Hamidreza Alborznia
• Open Access Article
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  6 - Defective HfS2 nanoribbons: the influence of vacancy defects and different atoms at the edge on this material with the first principle calculations
  Mazdak Ghaedsharafi Mohammad Reza Moslemi Farshad Pesaran
  10.30495/jopn.2024.32605.1304