List of Articles Ab initio Open Access Article Abstract Page Full-Text 1 - Metallic and semi-conducting resistivity behaviour of La0.7Ca0.3−xKxMnO3 (x = 0.05, 0.1) manganites Dinesh Varshney Neha Dodiya 10.1007/s40094-014-0159-z Open Access Article Abstract Page Full-Text 2 - Computational study of energetic, stability, and nuclear magnetic resonance of BN nanotube as a nanosensor Elham Pournamdari Open Access Article Abstract Page Full-Text 3 - Computational Design and Synthesis of Molecular Imprinted Polymers for solid-phase Extraction of Acyclovir gholamali haghdoost 10.30495/jptc.2023.70690.1246 Open Access Article Abstract Page Full-Text 4 - Theoretical Study of Flavopiridol Binded to Transition Metals M. Monajjemi1 H. Passdar L. Saedi R. Ghiasi F. Mollaamin Open Access Article Abstract Page Full-Text 5 - AB Initio Calculations and IR Studies of Tautometric forms of Uracil and Cytosine and comparing results in different temperatures (25˚C, 37˚C and 40˚C). M. Monajjemi R. Nikmaram F. Mollaamin Z. Azizi Open Access Article Abstract Page Full-Text 6 - Theoretical Analysis on the Conformational Features of the HCO—Gly—L—Leu—NH2 Protected Dipeptide Motif: Ab initio and DFT Exploratory B. Chahkandi M. Chahkandi S. M. Sadati Amin M. Giahi Open Access Article Abstract Page Full-Text 7 - Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction) Elahe Rajaeian Avat (Arman) Taherpour Open Access Article Abstract Page Full-Text 8 - Experimental and theoretical studies on green and efficient deoximation using H202 catalyzed by Montmorillonite-K10 supported MnC12 M. Mahmoodi Hashemi A. Ezabadi Gh.R. Najafi F. Mollaamin M. Khaleghian R. Zhiani Open Access Article Abstract Page Full-Text 9 - Response of semi-empirical and AB initio methods to angle strain and conjugation effects in (Z,Z,Z)-Cycloocta-1,3,5-triene Issa Yavari Hassan Kabiri-Fard Open Access Article Abstract Page Full-Text 10 - Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations M. Kia V. Pourghasem F. Niksolat Open Access Article Abstract Page Full-Text 11 - AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule E. Pournamdari M. Monajjemi Open Access Article Abstract Page Full-Text 12 - An Ab initio and chemical shielding tensors calculations for Nucleotide 5’-Monophosphates in the Gas phase M. Monajemi M.A Seyed Sajjadi R. Sayyadi G. Ghassemi Open Access Article Abstract Page Full-Text 13 - Ab Initio Study of Conformational and Configurational Properties of 1, 3- Diazacyclohepta-1, 2-diene and 1, 3-Diazacycloocta-1, 2-diene Issa Yavari Vahideh Hadigheh-Rezvan Mohsen Dadgar Open Access Article Abstract Page Full-Text 14 - Thermodynamics, Solvents effects and 1H ,13C NMR Shielding :Theoretical studies of Adamantane Z. Bayat M. Monajjemi Open Access Article Abstract Page Full-Text 15 - An Ab Initio SCF-MO Study of Conformational Properties of (Z)- Cyclooctene Issa Yavari Hassan Kabiri-Fard Open Access Article Abstract Page Full-Text 16 - Ab Initio Quantum Chemical Studies of 15N and 13C NMR Shielding Tensors in Serine and Complexes of Serine- nH2O: Investigation on Strength of the CαH…O Hydrogen bonding in the Amino Acid Residue. M. Monajjemi T. Karimkeshteh F. Mollaamin Open Access Article Abstract Page Full-Text 17 - Experimental and theoretical studies on efficient regeneration of carbonyl compounds from oximes under green, mild and completely heterogeneous nanocatalysis Gh.R. Najafi M. Saffari M. Masteri-Farahani F. Mollaamin Open Access Article Abstract Page Full-Text 18 - Investigation of Solvent Effect on CUA Codon Mutation: NMR Shielding Study S. Irani M. Monajjemi S.M Atyabi M. Sadegizadeh M. Heshmat T. Nejadsattari Open Access Article Abstract Page Full-Text 19 - AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor E. Poumamdari M. khaleghian Open Access Article Abstract Page Full-Text 20 - Quantum Chemistry Study & Evaluation of Basis Set Effects on Prediction of Amino Acids Properties: M. Monajjemi M. Karimkhan M. R. Gholami A. Ziglari K. Zare S. Afsharnezhad Open Access Article Abstract Page Full-Text 21 - Topological Relationship Between Wiener Index in contrast to the Energy and Electric Moments in TUVC6I2p, ill with Same Circumference and Various Lengths Esmat Mohammadinasab Open Access Article Abstract Page Full-Text 22 - An ab initio study of metalated CMP,UMP& dTMP at HF level:Bond energies and isotropic NMR shielding of atoms M.A Seyed Sajjadi R. Sayadi G. Ghasem KH. Kalateh Open Access Article Abstract Page Full-Text 23 - Investigation of Water Cluster ((H2O)n , n = 2-6) in Aspect of Structures, Energies and Thermodynamic Properties by Ab Initio methods S. Abedini Khorrami Sh. Moradi P. Aberomand Azar E. Pournamdari Open Access Article Abstract Page Full-Text 24 - DFT Study of Phenanthrene adsorption on a BN Nano-Ring Mehrnoosh Khaleghian Fatemeh Azarakhshi Masoome Sheikhi Open Access Article Abstract Page Full-Text 25 - Synthesis and Applicationof New Fluorescein Analogues N. Zabarjad Shiraz M. Bayat Gh. Zarrinzadeh E. S. Shrarifzadeh Open Access Article Abstract Page Full-Text 26 - 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 27 - conformational properties and the anomeric effect study of phosphinanes Javad Azizian Mahdieh Entezari Hossein Anaraki Ardakani Shahab Zomorodbakhsh Open Access Article Abstract Page Full-Text 28 - Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes Javad Azizian Hossein Anaraki Ardakani Shahab Zomorodbakhsh Open Access Article Abstract Page Full-Text 29 - Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes Javad Azizian Mahdieh Entezari Hossein Anaraki Ardakanib Shahab Zomorrodbakhsh Open Access Article Abstract Page Full-Text 30 - Theoretical insights into the encapsulation of anticancer Oxaliplatin drug into single walled carbon nanotubes Mahyar Rezvani Iran Ahmadnezhad Masoud Darvish Ganji Maria Fotukian 10.22034/jna.2016.03.001 Open Access Article Abstract Page Full-Text 31 - 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 32 - Hybrid-DFT study and NBO interpretations of conformational behaviors of 2-methoxy-1,2,4,5-tetrahydro-benzo[d]oxepine, -thiepine and -selenepine Davood Nori-Shargh Sogand Sarikhani Hooriye Yahyaei Seiedeh Negar Mousavi Nasrin Masnabadi Open Access Article Abstract Page Full-Text 33 - Conformational behaviors of trans-2,3-bis(methylthio)-1,4-dioxane, -dithiane and –diselenane. A hybrid-DFT study and NBO interpretations Davood Nori-Shargh Zahra Mahmoodi Nasrin Masnabadi Hooriye Yahyaei Seiedeh Negar Mousavi Open Access Article Abstract Page Full-Text 34 - Hybrid-DFT study and NBO interpretations of the conformational behavior of 1,2-dihalodisilanes Davood Nori-Shargh Seiedeh Negar Mousavi Hooriye Yahyaei Somayye Yazdani Bahareh Ahmadi
