List of Articles Molecular

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  1 - Numerical investigation of the fullerene and doped fullerene effects on thermal performance of water base-fluid
  Ahmad Saadi Hamid Reza Vanaie Mojtaba Yaghobi Ebrahim Heidari Darush Masti
  10.57647/j.jtap.2023.1701.13
• Open Access Article
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  2 - Phonon-induced superconductivity and physical properties in intercalated fullerides Rb3C60
  Dinesh Varshney Rajendra Jain Namita Singh
  10.1186/2251-7235-6-25
• Open Access Article
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  3 - Thermoelectric power of metallic Rb3C60: phonon-drag and carrier diffusion contributions
  Dinesh Varshney Namita Singh
  10.1186/2251-7235-6-37
• Open Access Article
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  4 - Semiempirical investigations on the stabilization energies and ionic hydrogen-bonded structures of F−(H2O)n and Cl−(H2O)n (n = 1–4) clusters
  Qi Wang Kimichi Suzuki Umpei Nagashima Masanori Tachikawa Shiwei Yan
  10.1186/2251-7235-7-7
• Open Access Article
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  5 - Morphological and Molecular Identification of Botrytis Cinerea Causal Agent of Gray Mold in Rose Greenhouses in Centeral Regions of Iran
  P. Khazaeli H. Zamanizadeh B. Morid H. Bayat
• Open Access Article
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  6 - QSAR study of camptothecin derivatives as anticancer drugs using genetic algorithm and multiple linear regression analysis
  fatemeh shafiei Shahaboddin Mohebbi Tahereh Momeni Isfahani Mehdi Ahmadi Sabegh
  10.30495/jptc.2023.71661.1252
• Open Access Article
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  7 - A computational study of Nitramide adsorption on the surface of pristine and Ni functionalized (4,4) armchair Gallium nitride nanotubes
  Mahdi Rezaei Sameti
• Open Access Article
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  8 - DFT study of the intermolecular interaction of 3,4-dinitropyrazole (DNP) and H2O
  Morteza Rouhani
• Open Access Article
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  9 - Physicochemical properties analysis and dopamine D2 receptor (D2R) docking of zotepine as an atypical antipsychotic antagonist
  Mehdi Nabati Vida Bodaghi-Namileh
• Open Access Article
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  10 - Evaluation of [18F]FPTT Molecular structure and its binding to progesterone receptor (PR) for PET scan of breast cancer FPTT Molecular structure and its binding to progesterone receptor (PR) for PET scan of breast cancer
  Mehdi Nabati Vida Bodaghi-Namileh Mohammad Mazidi
• Open Access Article
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  11 - Theoretical Studies of Solvent Effects on the Electronic Properties of 1, 3-Bis [(Furan-2-yl) Methylene] Urea and Thiourea
  M. D. Adeoye I. O. Abdulsalami G. O. Oyeleke K. A Alabi
• Open Access Article
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  12 - QSPR Models to Predict Thermodynamic Properties of Alkenes Using Genetic Algorithm and Backward- Multiple Linear Regressions Methods
  fatemeh Ghaemdoost fatemeh shafiei
  10.30495/jptc.2021.20865
• Open Access Article
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  13 - The Molecular Docking and Molecular Dynamics Simulation of Some HIV-1 protease Inhibitors For the treatment of Coronavirus Disease-19
  ghasem ghasemi babak motahary robabe Sayadikordabadi Asghar Alizadehdakhel
  10.30495/jptc.2023.65656.1233
• Open Access Article
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  14 - 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
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  15 - Molecular Dynamics Simulation of Water Transportation through Aquaporin-4 in Rat Brain Cells
  F. Kaveh K. zare S. Salemi A. R. Illchani N. Khodayari
• Open Access Article
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  16 - Theoretical Study of Exo-Endo Interconversion of [(R)Ca1ixTMS2]Sn
  Avat (Arman) Taherpour
• Open Access Article
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  17 - The Correlation between Molecular Graph Properties and Vibrational Frequencies
  Gholarn Hossein Shafiee Seyed Abdolreza Sadjadi Jamshid Najafpour Hadi Shafice
• Open Access Article
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  18 - 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
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  19 - 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
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  20 - Topological Analysis of Theoretical Charge Density of Alkali Metal Cations (LC, Na+, le)ICrown Ether (18e6) Complexes
  J. Narafpour A. Sadjadi
• Open Access Article
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  21 - Modeling of the hydration shell of Adenine
  K. Zare N. Karimi R.l Savadi A. Abedi M.A. Sevedsadiadi
• Open Access Article
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  22 - Structural Relationship Between Randić Indices, Adjacency, Distance Matrixes and Molar Absorption Coefficient of Linear Conjugated Polyene Compounds
  Avat (Arman) Taherpour Fatemeh Shafiee
• Open Access Article
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  23 - Topological Relationship Between One-Dimensional Box Model and Randić Indices in Linear Simple Conjugated Polyenes
  Avat (Arman) Taherpour Fatemeh Shafiei
• Open Access Article
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  24 - Molecular dynamics simulation of interaction of Melittin and DMPC bilayer: Temperature dependence
  F. Kaveh H. Pasdar
• Open Access Article
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  25 - Investigation of Monte Carlo, Molecular Dynamic and Langevin dynamic simulation methods for Albumin- Methanol system and Albumin-Water system
  M. Monajjemi N. Dalili Mansour A. Kazemi Babaheydari M. Khaleghian
• Open Access Article
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  26 - Gyration Radius and Energy Study at Different Temperatures for Acetylcholine Receptor Protein in Gas Phase by Monte Carlo, Molecular and Langevin Dynamics Simulations
  M. Monajjemi A. R. Oliaey
• Open Access Article
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  27 - Energy study at different solvents for potassium Channel Protein by Monte Carlo, Molecular and Langevin Dynamics Simulations
  F. Mollaamin T. Nejadsattari I. Layali
• Open Access Article
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  28 - An Ab Initio SCF-MO Study of Conformational Properties of (Z)- Cyclooctene
  Issa Yavari Hassan Kabiri-Fard
• Open Access Article
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  29 - An Ab Initio SCF-MO Study of Conformational Properties of Cyclodeca-1,2,3-triene
  Issa Yavari Hassan Kabiri-Fard
• Open Access Article
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  30 - Quantitative Correlation of Randić Indices and Adjacency Matrixes With Dewar Resonance Energy of Annulene Compounds
  A. Taherpour F. Shafiee
• Open Access Article
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  31 - Theoretical study of molecular mechanics methods on clonidine drug-carbon nano cone
  Zohreh Yousefian Karim Zare
• Open Access Article
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  32 - Application of Graph Theory to Some Thermodynamic Properties and Topological Indices
  H. Aghaie M. Monajjemi F. Shafiei
• Open Access Article
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  33 - Molecular Modeling Studies on Vinblastine Binding Site of Tubulin for Antimitotic agents
  Z. Varmaghani F. Mollaamin L. Pishkar B. Khalili Hadda
• Open Access Article
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  34 - Efficient one-pot synthesis and characterization of 13-Acetyl-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo [7.3.1.0^2,7] trideca-2,4,6-triene
  Hojatollah Salehi Mohammad Rabbani Qian-Rong Li Qing-xiang Guo
• Open Access Article
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  35 - 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
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  36 - Excited-State Parameters of One Intramolecular Cyclization by TD-DFT, CIS and ZINDO Methods
  M. H. Ghorbani R. Fazaeli A. Ghoorchian
• Open Access Article
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  37 - 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
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  38 - Investigation of Different Solvents and Temperatures Effects on (3,7) Single-Walled Carbon Nanotubes: DFT Study
  M. Monajjemi M. Khaleghian
• Open Access Article
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  39 - Solvent Effect Study on the Stability Energies of Glycine, Alanine and Valine Amino Acides
  F. Keshavarz Rezaei A. Taherpour M. Aghaie
• Open Access Article
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  40 - 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
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  41 - Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach
  Semire Banjo Oyebamiji Abel Kolawole
• Open Access Article
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  42 - Modifications of Internal Molecular Structures of Asphalt Components Due to Physical Aging
  Iffat R. Arisa
• Open Access Article
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  43 - Pathological and Molecular Study of Taura Syndrome Virus (TSV) in Shrimp Litopenaeus vannamei in Iran
  محمد افشارنسب سیدعباس عارف زاده سیدرضا مرتضایی عقیل دشتیان نسب الهام جرفی
• Open Access Article
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  44 - Molecular detection of Theileria annulata and Theileria orientalis in cattle of Shahreza city, the south region of Isfahan province, Iran
  , MR. Soltani , V. Noaman , Y. Pirali , HR Azizi,
• Open Access Article
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  45 - Molecular identification of Anaplasma ovis in sheep in Guilan province using PCR method
  وحید Noaman نصرالله Vahedi Nouri, عبدالرضا Nabinejad هادی Miranzadeh مسعود Boroumand-Jazi
  10.30495/jcp.2022.21609
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  46 - Designing of Molecular Framework Polymer Nanobiosensor Based on Potentiometric Method for Staphylococcus aureus Exotoxin Detection
  Hamed Ahari Vadood Razavilar Behrooz Akbari Abbas Ali Motallebi
• Open Access Article
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  47 - Study of Hydrogen Adsorption on FeTi and Single-Walled Carbon Nan tube (SWCN) Using Molecular Dynamic Simulation
  Reza Alizadeh Parvin Nasiri
• Open Access Article
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  48 - On edge Co-PI indices
  solieman Rasouliazar
• Open Access Article
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  49 - On computing the general Narumi-Katayama index of some graphs
  Zahra Aghamohammadi
• Open Access Article
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  50 - نوع جدیدی از شاخص هندسی-حسابی یالی
  M. Saki
• Open Access Article
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  51 - On ‎c‎omputing the general Narumi-Katayama index of some ‎graphs
  S. Z. Aghamohammadi‎
• Open Access Article
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  52 - On edge Co-PI indices
  A. Arjomandfar O. Khormali
• Open Access Article
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  53 - PCR-DGGE: a new technique in the world of microbiology
  arvin tavakoli
• Open Access Article
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  54 - Identification of biodiversity of Nocardia spp. Isolated from clinical samples of the Tehran hospitals using phenotypic and molecular method
  fatemeh gharebaghi Seyyed Saeed Eshraghi Saeed Zaker bostanabad
• Open Access Article
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  55 - Review on Laboratory tests for Diagnosis of Hepatitis C Virus Infection
  Abbas Morovvati somayeh dehghani sanij Ashkan Dirbaziyan homa Azadegan shima Aghaei hasan vahidi emami
• Open Access Article
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  56 - Morphometric and phylogenetic relationship of Arum L. in Iran
  Leila Joudi
• Open Access Article
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  57 - QSAR studies, docking and molecular dynamics simulation of a number of heterocyclic compounds including nitrogen oxide as new anti-tuberculosis agents
  Ghasem Ghasemi Babak Motahary Robabe SayadikordAbadi
• Open Access Article
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  58 - A DFT and Molecular Dynamics Study on Inhibitory Action of Three Amine Derivatives on Corrosion of Carbon Steel
  Mohammad Hossein Ghorbani Maryam Dehdab
• Open Access Article
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  59 - Electronic Structure and Properties of Anticancer Active Molecule Ansa-titanocene Dichloride
  Reza Ghiasi Mozhdeh Shabani
• Open Access Article
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  60 - The Electrochemical Sensor for Selective Solid Phase Extraction of Pseudoephedrine Hydrochloride in a Real Sample
  Morteza Omidinejad Mohammad Alimoradi Majid Ramezani Sattar Ebrahimi
• Open Access Article
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  61 - Structure Exploring, IR and UV Spectroscopic Properties of Pomalidomide as a Second-generation of Immunomodulatory Agent
  Reza Ghiasi Rahimeh Rasouli Fatemeh Ebrahimi Shaghaghi Farzaaneh Zaarei
• Open Access Article
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  62 - Synthesis and Molecular Docking studies of Some Tetrahydroimidazo[1,2-a] pyridine Derivatives as Potent α-Glucosidase Inhibitors
  Mohammad R. Asghariganjeh Ali A. Mohammadi Elham Tahanpesar Ayeh Rayatzadeh Somayeh Makarem
• Open Access Article
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  63 - Quantum Mechanical Study of the Structure, NBO and HOMO–LUMO Analysis of Molecule Oxaliplatinium
  Reza Ghiasi Nooshin Parseh
• Open Access Article
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  64 - Investigation of the Potential of Adsorption and Drug Delivery Application of the Duloxetine Antipsychotic by using its Molecular Imprinted Polymer
  Seyyedeh Fatemeh Hoseini chehreghani Parviz Aberoomand Azar Maryam Shekarchi Bahram Daraei
• Open Access Article
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  65 - Synthesis and Molecular Docking Studies of 2-arylideneindan-1,3-diones Derivatives as an Inhibitor of 17β-hydroxysteroid Dehydrogenase Type 1
  Somayeh Makarem Nazila Amiri Notash
• Open Access Article
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  66 - Electroanalytical Sensor Based on Molecularly Imprinted Polymer-Modified Screen- Printed Carbon Electrode for the Determination of Thyroxine
  Solmaz Kia
• Open Access Article
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  67 - Interaction of Human Serum Albumin with Ethyl 2-[2-(dimethylamino)-4-(4-nitrophenyl)-1,3-thiazole-5-yl]-2-oxoacetate as a Synthesized Ligand
  Mahboube Eslami Moghadam Maryam Saidifar Faramarz Rostami-Charati Zinatossadat Hossaini Maryam Ghadamgahi
• Open Access Article
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  68 - Investigation of the Drug Delivery Potential of a Transdermal Patch Based on Buprenorphine Templated Molecular Imprinted Polymer
  Nasrin Behnia Parviz Aberoomand Azar Maryam Shekarchi Mohammad Saber Tehrani Noushin Adib
• Open Access Article
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  69 - Inductive Effect of Bioactive Intermolecular Hydrogen Bonding Complex of 1,2,4,5 –Tetrazine and Inorganic Acid by NMR and QTAIM
  Mohammad Hossein Ghorbani Arash Ghoorchian
• Open Access Article
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  70 - An Iridatropylium Cation: Investigation of Electronic Structure
  Ali Peikari Reza Ghiasi
• Open Access Article
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  71 - Application Molecularly Imprinted Solid Phase Extraction Method for Analysis and Determination of Bentazon as a Toxic Herbicide in Water
  Alireza Geramizadegan Dadkhoda Ghazanfari Aliasghar Amiri
• Open Access Article
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  72 - Electrochemical Determination of Dopamine Based on Magnetic Molecularly Imprinted Nanocomposite and Ionic Liquid Functionalized Carbon Paste Electrode in the Biological Samples
  Farzaneh Shaker Mohammad Taghi Vardini Moosa Es’haghi Ebrahim GhorbaniKalhor
• Open Access Article
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  73 - Intramolecular Hydrogen Bonding of (E)-N'-(n-Fluoro-2-hydroxybenzylidene) Nicotinohydrazide: A DFT study
  Zainab Moosavi-Tekyeh
• Open Access Article
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  74 - Investigation of intramolecular hydrogen bond in Anthranilic acid derivatives
  Mansoureh Zahedi-Tabrizi Maryam Bargi
• Open Access Article
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  75 - Tautomerization and Intramolecular Hydrogen bond Strength of para Chlorine-Benzoylacetone by Quantum Computation and Spectrometry Results
  Vahidreza Darugar Mohammad Vakili Hosein Eshghi
• Open Access Article
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  76 - The Study of Yarrow's Effect on Helicobacter Pylori with Ducting Molecular Simulation
  khadijeh tavakoli hafshejani fatehme raisi elaheh saberi
• Open Access Article
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  77 - A Review of the Jahn-Teller Effects (Jahn -Teller, Renner-Teller, and Pseudo Jahn -Teller): The main origin of instability and symmetry breaking of molecular systems
  Ghazaleh Kouchakzadeh
• Open Access Article
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  78 - 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
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  79 - Theoretical study of 2-selenoformyl-3-thioxo-propionaldehyde (STP) in the exited states
  ramin rafat alireza nowroozi
• Open Access Article
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  80 - Investigation of the IntraMolecular Hydrogen Bonding in Halo, Methoxy, and Cyano-Malonealdehyde Derivatives
  Hadi Zare yousefkhani mohammad vakili vahidreza darugar
• Open Access Article
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  81 - Simulation of the interaction of the enzyme Fumarate reductase with Nizatidine and comparison with the inhibitory effect some Yarrow compounds of the plant to enhance the effects of Metronidazole on Helicobacter pylori in Insilico
  khadijeh tavakoli hafshejani ali kazemi babahydari afsaneh nikkhah
• Open Access Article
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  82 - Effects of pivalate ligand substitutions on the electronic properties of chromium-wheels host complexes; A molecular modelling study.
  motahare sadeghi googheri
• Open Access Article
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  83 - A theoretical study on the nature of formaldehyde adsroption on the C58BN heterofullerene using DFT
  Ehsan Zahedi majid mozaffari Malihe Arab
• Open Access Article
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  84 - 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
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  85 - Molecular Docking and DFT Study On the Interaction Between Quercetin on surface B12N12 Fullerene
  Mohammad Taghi Baei
• Open Access Article
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  86 - 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
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  87 - Steps, calculations and results of studies of theoretical predictions of quantitative structure retention relationship (QSRR) of Pittosporum undulatum essential oil
  مجید محمدحسینی مهدی نکوئی
• Open Access Article
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  88 - Thermomechanical Properties of the Polymeric Nanocomposite Predicted by Molecular Dynamics
  Majid Hadipeykani farshid Aghadavoudi Davood Toghraie
• Open Access Article
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  89 - Free Vibration of Defective Nanographene using Molecular Dynamics Simulation and Differential Quadrature Method
  Hossein Golestanian ali khodadadi mahmoud haghighi
  10.30495/admt.2021.1928536.1276
• Open Access Article
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  90 - Molecular simulation of polyketides isolated from the endophyte Phialophora verrucosa
  Reda Ahmed Abdelhamid Alaa Mohamed Nafady Mohamed Ezzat Abouelela Hiroyuki Konno Ehab Saad El-Khayat
• Open Access Article
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  91 - Investigation of inhibitory properties of triphenyl-LasR enzyme involved in the quorum sensing of Pseudomonas aeruginosa by molecular modeling
  Mahshad Shahriari Faezeh Nourmandipour Samira Norouzi Samad Nejad Ebrahimi
  10.30495/tpr.2021.1931857.1209
• Open Access Article
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  92 - Phytochemical studies of Tetrataenium nephrophyllum and anti-acetylcholinesterase activities
  Mehdi Abbasi Marzie Omrani Leila Raiatparvar Malieki Ali Sonboli Samad Nejad Ebrahimi
  10.30495/tpr.2021.1946692.1232
• Open Access Article
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  93 - Molecular docking, anti-inflammatory, antimicrobial and antioxidant evaluation of Pterospermum rubiginosum B. Heyne
  Rajamohanan Anish Fathima Rumaisa Thankamani Aswathy Velappan Nair Kalpana Arun Rauf
  10.30495/tpr.2023.1977515.1316
• Open Access Article
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  94 - Unlocking the anthelmintic potential of Grewia bilamellata Gagnep.: In-vitro and molecular docking studies on adult Indian earthworms
  Poornima Gurivelli Sunitha Katta
  10.30495/tpr.2023.1983640.1332
• Open Access Article
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  95 - Design and Simulation of Novel Optofluidic ring resonator for Biomolecular Detection
  Keyvan Amini Saman Amini Hadi Veladi
• Open Access Article
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  96 - Investigating the Effect of Changing the Distance between Nanomachines on Increasing the Efficiency of Message Delivery Using Chemotaxis and Network Connectivity Nano Communicative Bacteria
  Tayebe raiesi ardali vahid satari naeini javad mohammadzadeh
• Open Access Article
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  97 - Temperature Effect on Mechanical Properties of Top Neck Mollusk Shells Nano-Composite by Molecular Dynamics Simulations and Nano-Indentation Experiments
  A Nouroozi Masir A Darvizeh A Zajkani
  10.22034/jsm.2019.668662
• Open Access Article
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  98 - Stress Concentration Factor of Single-Layered Graphene Sheets Containing Elliptical Vacancies
  S.K Jalali M.J Beigrezaee
  10.22034/jsm.2019.667250
• Open Access Article
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  99 - A Study on Stiffness of a Defective Rippled Graphene Using Molecular Dynamics Simulation
  Amin  Hamzei Emad  Jomehzadeh M Rezaeizadeh M Mahmoodi
  https://doi.org/10.60664/jsm.2023.2031734
• Open Access Article
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  100 - Influences of Small-Scale Effect and Boundary Conditions on the Free Vibration of Nano-Plates: A Molecular Dynamics Simulation
  S.F Asbaghian Namin R Pilafkan
• Open Access Article
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  101 - Dynamic Simulation and Mechanical Properties of Microtubules
  M Motamedi M Mosavi Mashhadi
• Open Access Article
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  102 - Mechanical Characteristics and Failure Mechanism of Nano-Single Crystal Aluminum Based on Molecular Dynamics Simulations: Strain Rate and Temperature Effects
  R Rezaei H Tavakoli-Anbaran M Shariati
• Open Access Article
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  103 - Greenhouse and molecular evaluation of resistance of Iranian bean cultivars to Fusarium oxysporum f.sp. phaseoli, the causal agent of Fusarium wilt
  Ehsan Hasanvand seddiqe mohammadi
• Open Access Article
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