List of Articles Density Functional Theory (DFT Open Access Article Abstract Page Full-Text 1 - Theoretical Investigation of Hyper-coordinate Planar Si Clusters in [SiMnHn]q (M = Cu, Ni and n = 4, 5, 6) Maryam Ahangari-Givi Jamshid Najafpour Khadijeh Kalateh Open Access Article Abstract Page Full-Text 2 - Natural Bond Orbital (NBO) Population Analysis of Iridabenzene (C5H5Ir)(PH3)3 R. Ghiasi E. Ebrahimi Mokaram Open Access Article Abstract Page Full-Text 3 - The Stability and Properties of Mn+@ C26-2nBnNn(M= alkaline and earth alkaline metals; n=0, 3) Complexes for Synthesis Application Reza Ghiasi Hadi Bharifar Simzar Hosseinzade Mohammad Ail Zarinfard Amir Hossein Hakimyoun Open Access Article Abstract Page Full-Text 4 - QSAR Study of New Biphenylic Derivatives as CB2 Receptor Ligands by Quantum Chemical Descriptors Nosrat Madadi Mahani Alireza Mohadesi zarandi Najmeh Mohammadi Open Access Article Abstract Page Full-Text 5 - Theoretical and experimental tautomerism study of para-Trifluorobenzoylacetone halogen derivatives using DFT and vibrational spectroscopy Vahidreza Darugar Mohammad Vakili Sayyed Faramarz Tayyari Open Access Article Abstract Page Full-Text 6 - Molecular Docking and DFT Study On the Interaction Between Quercetin on surface B12N12 Fullerene Mohammad Taghi Baei Open Access Article Abstract Page Full-Text 7 - The use of DFT computational method to study the effect of physical factors on the pH range of color change of Azo indicator: Methyl red and Methyl Orange ahdieh Sadeghpour Farzaneh Zanjanchi Open Access Article Abstract Page Full-Text 8 - Investigating the adsorption and antioxidant properties of Gallic acid on surface the B12N12 fullerene using quantum mechanical DFT and Molecular Docking Mohammad Taghi Baei khadijeh tavakoli hafshejani Open Access Article Abstract Page Full-Text 9 - Theoretical study of the para chlorophenol adsorption on phosphorus-doped polypyrrole with DFT Mozafar Rezaee Shahrbanoo Rahman setayesh Open Access Article Abstract Page Full-Text 10 - DFT studies of the hydroquinone adsorption on polypyrrole Mozafar Rezaee Shahrbanoo Rahman setayesh Open Access Article Abstract Page Full-Text 11 - Ab initio Calculation for Photocurrent in Silicon p-n Junction: the First-Order Perturbation Theory Majid Ghandchi Hossein Fazlalipour Open Access Article Abstract Page Full-Text 12 - Effect of Li doping on the structural, electronic and magnetic properties of Mn(N, As) Monir Kamalian Abdus Salam Sepahi Zeinab Moradi 10.22034/jna.2020.1912784.1235 Open Access Article Abstract Page Full-Text 13 - Effect of Li doping on the structural, electronic, and magnetic properties of Mn(N, As) Monir Kamalian Abdus Salam Sepahi Zeinab Moradi 10.22034/jna.2021.690108 Open Access Article Abstract Page Full-Text 14 - DFT/NBO Analysis of Interaction between 4-hydroxycoumarin and Single Walled Carbon Nanotubes in Pistachio Azar Bagheri 10.22034/jon.2020.1895785.1083 Open Access Article Abstract Page Full-Text 15 - Computational Investigation on Structural Properties of Carbon Nanotube Binding to Nucleotides According to the QM Methods Nima Karachi Masoomeh Emadi Mojtaba Servatkhah Open Access Article Abstract Page Full-Text 16 - First-principles study of optical aspects of Penta-graphene and T-Carbon under external stress and hydrostatic pressure Hamidreza Alborznia
