List of Articles Electronic properties Open Access Article Abstract Page Full-Text 1 - Detection of mercaptopurine drug by T4,4,4-graphyne and the effect of applied electric field: A density functional theory study Roya Majidi 10.30495/jtap.152104 Open Access Article Abstract Page Full-Text 2 - Quantum Chemical Modeling of 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: Molecular structure, NMR, FMO, MEP and NBO analysis based on DFT calculations Masoome Sheikhi Siyamak Shahab Open Access Article Abstract Page Full-Text 3 - Quantum Chemical Modeling of N-(2-benzoylphenyl)oxalamate: Geometry Optimization, NMR, FMO, MEP and NBO Analysis Based on DFT Calculations Masoome Sheikhi Siyamak Shahab Ali Ramazani Open Access Article Abstract Page Full-Text 4 - Quantum Chemical Modeling of 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate: Molecular Structure, Spectroscopic (FT-IR, NMR, UV) Investigations, FMO, MEP and NBO Analysis Based on HF and DFT Calculations Mehdi Nouri Angoran Ali Ramazani Masoome Sheikhi Open Access Article Abstract Page Full-Text 5 - Investigations on Optoelectronic Properties of New low Gap Compounds Based on Pyrrole as Solar Cells Materials O. Ninis S.M. Bouzzine H. Toufik F. Lamchouri M. Abarkan M. Hamidi M. Bouachrine Open Access Article Abstract Page Full-Text 6 - Investigations of New Low Gap Conjugated Compounds Based on Thiophene-Phenylene as Solar Cells Materials Mansour Amine Amina Amine Mohammed Hamidi Si Mohammed Bouzzine Mohammed Bouachrine Open Access Article Abstract Page Full-Text 7 - A Combined Experimental and Theoretical Study of Optoelectronic and Structural Properties of a New Copolymer Based on Polyvinylcarbazole (PVK) and Poly (3-hexylthiophene) (PHT) Z. El Malki L. Bejjit M. Haddad M. Hamidi M. Bouachrine Open Access Article Abstract Page Full-Text 8 - Quantum Chemical Investigation of the Photovoltaic Properties of Conjugated Molecules Based Oligothiophene and Carbazole N. Belghiti M.N. Bennani Si Mohamed Bouzzine Mohamed Hamidi Mohamed Bouachrine Open Access Article Abstract Page Full-Text 9 - A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters Mahmood Reza Dehghan Sara Ahmadi Open Access Article Abstract Page Full-Text 10 - 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 11 - Ab initio (first principle) material modeling study on Lio adsorbed by palladium-cobalt (PdCo) nanoparticles Mikail Aslan 10.22034/jna.2019.669850 Open Access Article Abstract Page Full-Text 12 - 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 13 - Computational study on geometric and electronic properties of 3.6-carbazole based conjugated polymers Mohammed Bouachrine Kenza Hasnaoui Abdellatif Makayssi Mohammed Hamidi Open Access Article Abstract Page Full-Text 14 - Optoelectronic Properties of PbS Films: Effect of Carrier Gas Mohsen Cheraghizade Open Access Article Abstract Page Full-Text 15 - Electronic and Optical Properties of SnGe and SnC Nanoribbons: A First-Principles Study samira damizadeh Maryam Nayeri Forough Kalantari Fotooh somayeh fotoohi Open Access Article Abstract Page Full-Text 16 - Ab-initio LSDA Study of the Electronic States of Nano Scale Layered LaCoO3/Mn Compound: Hubbard Parameter Optimization S. Javad Mousavi Open Access Article Abstract Page Full-Text 17 - 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
