List of Articles functional theory Open Access Article Abstract Page Full-Text 1 - Mechanical properties of CaN, SrN, and BaN compounds by density functional theory Homa Sadat Sharifzadeh Sima Sadat Sharifzadeh Faramarz Kanjouri Amirhosein Esmailian 10.1186/2251-7235-7-16 Open Access Article Abstract Page Full-Text 2 - Investigation of structural and electronic transport properties of graphene and graphane using maximally localized Wannier functions Mansoureh Pashangpour Vahid Ghaffari 10.1186/2251-7235-7-9 Open Access Article Abstract Page Full-Text 3 - First principles study on structural and magnetic properties of small and pure carbon clusters (Cn, n = 2 - 12) Mahdi Afshar Mahboobeh Babaei Amir Hossein Kordbacheh 10.1007/s40094-014-0136-6 Open Access Article Abstract Page Full-Text 4 - The effect of structural defects on the electron transport of MoS2 nanoribbons based on density functional theory Farahnaz Zakerian Morteza Fathipour Rahim Faez Ghafar Darvish 10.1007/s40094-019-0320-9 Open Access Article Abstract Page Full-Text 5 - The structural properties of boron and nitrogen adsorption on benzene molecule: a density functional study Samaneh S. Hoseini Edris Faizabadi 10.1007/s40094-015-0167-7 Open Access Article Abstract Page Full-Text 6 - First principle study of the effect of defects on performance of single-molecule pentacene field effect transistors Bahniman Ghosh Akash Gramin 10.1007/s40094-015-0182-8 Open Access Article Abstract Page Full-Text 7 - Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study R. Majidi H. Eftekhari H. Bayat Kh. Rahmani A. M. Khairogli 10.1007/s40094-019-00353-5 Open Access Article Abstract Page Full-Text 8 - Anthropological Study of Folk Music in Gilan Province in Iran (Instrumental Music) Yaghoub Sharbatian John S. Gaikwad Open Access Article Abstract Page Full-Text 9 - Prediction of the structural and spectral properties for L,L-ethylenedicysteine diethylester (EC) and its complex with Technetium-99m radionuclide Mehdi Nabati Open Access Article Abstract Page Full-Text 10 - Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of Tetryl by Density Functional Theory Mohammad Jalali Sarvestani Roya Ahmadi Open Access Article Abstract Page Full-Text 11 - Structural Characteristics and Reactivity Relationship of some Thiophene Derivatives Moriam Adeoye Open Access Article Abstract Page Full-Text 12 - Reactivity and aromaticity of hexasiline derivatives Si6XH5 (X = H, F, Cl, Br, COOH, NO2, NH2, CH3 and tBu) Mehdi Nabati Open Access Article Abstract Page Full-Text 13 - Investigation Adsorption Tyrosine on Surface Single Walled Aluminum –Nitride and Doped-Si Aluminum-Nitride Morteza Keshavarz 10.30495/jptc.2022.65378.1231 Open Access Article Abstract Page Full-Text 14 - Fullerene (C24) as a Nanocarrier for Procarbazine Anticancer Drug: A Density Functional Theory Investigation Mohammad Jalali Sarvestani Roya Ahmadi 10.30495/jptc.2023.71046.1248 Open Access Article Abstract Page Full-Text 15 - Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of 3-picrylamino-1, 2, 4-triazole by Density Functional Theory Mohammad Jalali Sarvestani Roya Ahmadi 10.30495/jptc.2023.71194.1249 Open Access Article Abstract Page Full-Text 16 - NMR and vibrational spectra of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2- b][1,2,4]triazine-4,8-dione: a joint of experimental and DFT M. R. Zardoost N. Nami M. Azimi Open Access Article Abstract Page Full-Text 17 - Electronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study Mansoureh Pashangpour Vahid Ghaffari Open Access Article Abstract Page Full-Text 18 - A Density Functional Theory Study of Boron Nitride Nano-Ribbons Mahmoud Mirzaei Open Access Article Abstract Page Full-Text 19 - A DFT study of interaction of folic acid drug on functionalized single-walled Carbon Nanotubes Shahla Hamedani Hossein Aghaie Shahram Moradi Open Access Article Abstract Page Full-Text 20 - Computational studies of carbon decorated boron nitride nanocones A. Nouri M. Mirzaei M. Yousefi Open Access Article Abstract Page Full-Text 21 - Density Functional Theory Studies of Defects in the (5,5) Silicon Nanotube M. Ilkhani M. Mirzaei Open Access Article Abstract Page Full-Text 22 - Theoretical study of tetrahedrane derivatives Mehdi Nabati Mehrdad Mahkam Yaser Gholizade Atani Open Access Article Abstract Page Full-Text 23 - Kinetic and thermodynamic study of substituent effect on the Claisen rearrangement of para-substituted SI aryl ether: a Hammett study via DFT S. R. Emamian M. R. Zardoost K. Zare E. Zahedi H. Aghaie Open Access Article Abstract Page Full-Text 24 - Investigating the Effects of Molecular Oxygen Impurity on the Quadrupole Coupling Constants of Boron Nitride Nanotubes: Computational Studies A. Nouni M. Yousefi M. Mirzaei Open Access Article Abstract Page Full-Text 25 - Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0) Atefe Nejati Hasan Tashakori Faramarz Kanjouri Amirhosein Esmailian Open Access Article Abstract Page Full-Text 26 - Thermodynamics of CO2 reaction with methylamine in aqueous solution: A computational study M. Hajmalek K. Zare H. Aghaie Open Access Article Abstract Page Full-Text 27 - A computational investigation on NMR Characterization and electronic properties of some zigzag nanotubes M. Anafcheh F. Naderi M. Ezatvar H. Masoomi Open Access Article Abstract Page Full-Text 28 - A density functional theory study of the region selectivity of the Diels –Aldercyclo addition of 2 methyl- substituted diene with selected dienophiles A. Nouri E. Zahedi F. Joneydi Jafari S. Sedaghat Open Access Article Abstract Page Full-Text 29 - Density functional theory study of the structural properties of cis-trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP) Mehdi Nabati Open Access Article Abstract Page Full-Text 30 - Boron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties Nasrin Zeighami Asadollah Boshra Ahmad Reza Oliaey Open Access Article Abstract Page Full-Text 31 - Density Functional Study on Stability and Structural Properties of Cu n clusters Sepideh Ketabi Giti Ghasemi Open Access Article Abstract Page Full-Text 32 - 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 33 - A quantum-mechanical investigation of functional group effect on 5,5'-disubstituted-1,1'-azobis(tetrazoles) Mehdi Nabati Open Access Article Abstract Page Full-Text 34 - Applying Density Functional Theory to Study NLO Properties of Benzyne-Based Chromophores Reza Ghiasi Azadeh Heidarbeigi Open Access Article Abstract Page Full-Text 35 - Natural Bond Orbital (NBO) Population Analysis of Iridabenzene (C5H5Ir)(PH3)3 R. Ghiasi E. Ebrahimi Mokaram Open Access Article Abstract Page Full-Text 36 - Relationship between 13C NMR Parameters and Antimalarial activity of Cryptolepine Isosteres Mohamad Reza Talei Bavil Olyai Hadi Behzadi Payman Roonasi Open Access Article Abstract Page Full-Text 37 - 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 38 - Study on Sunitinib Adsorption on Graphene Surface as an Anticancer Drug Sepideh Tanreh Abolghasem Shameli Ebrahim Balali Open Access Article Abstract Page Full-Text 39 - A Theoretical Study on Applying Conformational Analysis of 2-Halo-2-Oxo-1,3,2-Dioxaphosphorinanes Fatemeh Azarakhshi Nazanin Farhadyar Mehrnoosh Khaleghian Open Access Article Abstract Page Full-Text 40 - Theoretical investigation of tautomerisation of 3-Amino-1H-1,2,4-Triazol-5(4H)-One by using quantum calculations by DFT method. بهزاد چهکندی Open Access Article Abstract Page Full-Text 41 - Intramolecular Hydrogen Bonding of (E)-N'-(n-Fluoro-2-hydroxybenzylidene) Nicotinohydrazide: A DFT study Zainab Moosavi-Tekyeh Open Access Article Abstract Page Full-Text 42 - Investigation of intramolecular hydrogen bond in Anthranilic acid derivatives Mansoureh Zahedi-Tabrizi Maryam Bargi Open Access Article Abstract Page Full-Text 43 - Study of hydrogen bond between the anion and cation in the methyl ethyl imidazolium bis (tri fluoro methylsulfonylmethane) amide ionic liquid using density functional theory (DFT) Hossein Azizi Toupkanloo Open Access Article Abstract Page Full-Text 44 - 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 45 - DFT-based study on Melphalan absorption on defective graphene-doped Si, Al and p abolghasem shameli soha sabzalivand Open Access Article Abstract Page Full-Text 46 - Compare power links S=O and C=O Saccharin in complexes tetraaquabissaccharinato Copper(II) and tetraaquabissaccharinatozinc(II), Using density functional theory(DFT) and Natural bond orbital(NBO) masoud memar Open Access Article Abstract Page Full-Text 47 - 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 48 - A Theoretical Study on Three Tautomeric Forms of Lenalidomide with Density Functional Theory abolghasem shameli Shima Jonidei Open Access Article Abstract Page Full-Text 49 - Investigation of the IntraMolecular Hydrogen Bonding in Halo, Methoxy, and Cyano-Malonealdehyde Derivatives Hadi Zare yousefkhani mohammad vakili vahidreza darugar Open Access Article Abstract Page Full-Text 50 - Synthesis, Structure and vibrational assignment of bis(3-amino-1- phenyl-2-buten-1-onato) nickel(II) mina jamialahmadi Open Access Article Abstract Page Full-Text 51 - Quetiapine Adsorption on the Surface of Fullerene (C20): A Thermodynamic Study Mohammad Reza Jalali Sarvestani Open Access Article Abstract Page Full-Text 52 - Theoretical study on the kinetics and mechanism of the atmospheric oxidation of acenaphthylene initiated by hydroxyl radical. Hydrogen Abstraction pathway maryam talebi Ehsan Zahedi Abolfazl Shiroudi Behzad Chahkandi Open Access Article Abstract Page Full-Text 53 - Investigating Levodopa Adsorption on the Surface of Graphene and Carbon Nanocone by Density Functional Theory Mohammad Reza Jalali Sarvestani Roya Ahmadi Open Access Article Abstract Page Full-Text 54 - The DFT studies on molecular configurations of Azacitidine abolghasem shameli samira naseri Open Access Article Abstract Page Full-Text 55 - A Computational Study on Tetranitrocarbazole Interaction with Boron Nitride Nanocage (B12N12) Mohammad Reza Jalali Sarvestani Open Access Article Abstract Page Full-Text 56 - A theoretical study on the nature of formaldehyde adsroption on the C58BN heterofullerene using DFT Ehsan Zahedi majid mozaffari Malihe Arab Open Access Article Abstract Page Full-Text 57 - Cu (I)-Catalyzed C-C and C-N Coupling Reactions from a Theoretical Point of View Fatemeh Zarkoob Alireza Ariafard Open Access Article Abstract Page Full-Text 58 - Theoretical investigation of Curtius rearrangement of oxalyl di azide molecule using quantum calculations in gas phase and solution Roghaye Taheryan بهزاد چهکندی Ehsan Zahedi Open Access Article Abstract Page Full-Text 59 - Molecular Docking and DFT Study On the Interaction Between Quercetin on surface B12N12 Fullerene Mohammad Taghi Baei Open Access Article Abstract Page Full-Text 60 - Energetic and electronic properties of bilirubin photoisomerization products using density functional theory Maryam Taheri احسان زاهدی Mohammad Taghi Baei Open Access Article Abstract Page Full-Text 61 - Theoretical Study of Some Imidazo[1,2-a]Pyrimidines: Structural Optimization, Mechanism and Spectroscopy maryam khashi ali beyramabadi abolghasem davoodnia niloofar vafaeenejad Open Access Article Abstract Page Full-Text 62 - Calculation of optical properties of Na2S in different phases Hamdollah salehi Emel Abdoullahi Open Access Article Abstract Page Full-Text 63 - 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 64 - Investigation of Phononic and thermal properties of Gallium Phosphide in two Zincblend and hexagonal phases Hamdollah salehi shiva mokhavat Peiman Amiri Open Access Article Abstract Page Full-Text 65 - 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 66 - Synthesis and application of core-shell magnetic molecularly imprinted polymer for the selective extraction of metronidazole from biological fluids: Isotherms and kinetic Raheleh Sanjari maryam kazemipour mehdi ansari leila zeidabadinejad 10.30495/qafj.2022.1965857.1036 Open Access Article Abstract Page Full-Text 67 - Structural and electronic properties of SiC2 monolayer in the presence of acetaldehyde gas: Application feasibility as a gas sensor Khalil Seidali Javanmardi Zahra Karami Horastani Open Access Article Abstract Page Full-Text 68 - Theoretical study of methane adsorption on the (8,0) single wall carbon nanotube decorated with Ag-Pd dimer Zahra Karami Horastani Saber Jamali Hajiani Open Access Article Abstract Page Full-Text 69 - 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 70 - Calculation the thermodynamic parameters of some imidazolidin-2,5-diones by using DFT method Farideh Khatib Asadollah Farhadi Open Access Article Abstract Page Full-Text 71 - Quantum chemistry study on the regioselective behavior of 1,3-dipolar cycloaddition reaction of azides with various substituted cyclooctynes Marzieh Omrani Tayebeh Hosseinnejad Open Access Article Abstract Page Full-Text 72 - DFT studies of the hydroquinone adsorption on polypyrrole Mozafar Rezaee Shahrbanoo Rahman setayesh Open Access Article Abstract Page Full-Text 73 - A Theoretical Study of H2S and CO2 Interaction with the Single-Walled Nitrogen Doped Carbon Nanotubes M. Oftadeh M. Rezaeisadat A. Rashidi Open Access Article Abstract Page Full-Text 74 - Electronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study M. Khaleghian F. Azarakhshi G.R. Ghshami Open Access Article Abstract Page Full-Text 75 - 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 76 - A Computational Study on 3-Picrylamino-1,2,4-triazole Adsorption on the Surface of Carbon Nanocone Mohammad Reza Jalali Sarvestani Roya Ahmadi Open Access Article Abstract Page Full-Text 77 - A Computational Study on Lomustine Adsorption on the Surface of Graphene Quantum Dots Mohammad Reza Jalali Sarvestani Roya Ahmadi Open Access Article Abstract Page Full-Text 78 - A Computational Study on Melphalan Adsorption on the Surface of Graphene Quantum Dots Mohammad Reza Jalali Sarvestani Roya Ahmadi Open Access Article Abstract Page Full-Text 79 - Highly Sensitive Detection of H2S Molecules Using a TiO2-Supported Au Overlayer Based Nanosensors: A Van Der Waals Corrected DFT Study Amirali Abbasi Jaber Jahanbin Sardroodi 10.22034/jna.2017.02.010 Open Access Article Abstract Page Full-Text 80 - 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 81 - Exploration of the adsorption of caffein molecule on the TiO2 nanostructures: A density functional theory study Amirali Abbasi Jaber Jahanbin Sardroodi 10.22034/jna.2018.561204.1072 Open Access Article Abstract Page Full-Text 82 - Adsorption of Vitamin C on a Fullerene Surface: DFT Studies Rezvan Baniasadi Kun Harismah Maryam Sadeghi Mahmoud Mirzaei 10.22034/jna.2017.01.001 Open Access Article Abstract Page Full-Text 83 - Adsorption Behaviors of Curcumin on N-doped TiO2 Anatase Nanoparticles: Density Functional Theory Calculations Amirali Abbasi Jaber Jahanbin Sardroodi 10.22034/jna.2017.01.010 Open Access Article Abstract Page Full-Text 84 - Exploration of the adsorption of caffeine molecule on the TiO2 nanostructures: A density functional theory study Amirali Abbasi 10.22034/jna.2018.545581 Open Access Article Abstract Page Full-Text 85 - 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 86 - Ab-initio Investigation of Mechanical Properties of MX2(M=Zr, Hf; X=S, Se, Te) Transition Metal Dichalcogenides Nano Tubes (TMDNTs) Abdollah Haji Malekkheili Mojtaba Yaghoubi Alireza Amani Open Access Article Abstract Page Full-Text 87 - Substituent effect on the stability and electronic properties of naphthalene and azulene: A computational investigation Reza Jafari Reza Ghiasi Bita Mohtat Open Access Article Abstract Page Full-Text 88 - Evaluation of adsorption potential of Buprenorphine drug from blood plasma by its molecular imprinted polymer; a joint experimental and theoretical study Maryam Khanlari Bahram Daraei Leila Torkian Maryam Shekarchi Mohammad Reza Manafi Open Access Article Abstract Page Full-Text 89 - Theoretical study on the mechanism of hydromethoxylation catalyzed by palladium(II) complex S. Ali Beyramabadi Ali Morsali Open Access Article Abstract Page Full-Text 90 - Gas contaminants capturing by gamma-carbonic anhydrase catalyst: A quantum chemical approach Mina Ghiasi Nahal Majdoddin Ebrahim Esalati Open Access Article Abstract Page Full-Text 91 - Simulation and investigation of the optical properties of yttrium carbide Yn+1Cn (n =1, 2, and 3) Nano-MXenes Amir Aliakbari Peiman Amiri Zeynab Amoudeh Open Access Article Abstract Page Full-Text 92 - 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 93 - A theoretical study on interactions between Berberine as an anticancer drug and DNA Aiyoub Parchehbaf Jadid Leila Zarefatin Leila Javadi Open Access Article Abstract Page Full-Text 94 - شبیهسازی میکروکپسولهای تقویتشده توسط نانولولههای کربنی موجود در مواد خودترمیم پایه کپسولی جعفر اسکندریجم فاطمه خانی محمود فرهادینیا Open Access Article Abstract Page Full-Text 95 - 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 96 - First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase Hamdollah Salehi Firoozeh Anis Hoseini Open Access Article Abstract Page Full-Text 97 - Ab-initio study of Electronic, Optical, Dynamic and Thermoelectric properties of CuSbX2 (X=S,Se) compounds Hamdollah Salehi peiman Amiri rohollah zare Hasanabad Open Access Article Abstract Page Full-Text 98 - Carbon Monoxide Gas Sensor Based on ZrSe2 monolayer nanosheet Soroush Karimi Khorrami Masoud Berahman Mojtaba Sadeghi 10.30495/jopn.2022.29652.1250 Open Access Article Abstract Page Full-Text 99 - 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