List of Articles Structure

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  1 - Quantitative Structure- Property Relationship(QSPR) Study of 2-Phenylindole derivatives as Anticancer Drugs Using Molecular Descriptors
  samira Bahrami fatemeh shafiei Azam Marjani Tahereh Momeni Isfahani
  10.30495/jptc.2021.20876
• Open Access Article
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  2 - 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
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  3 - An Ab initio Investigation of Pyrene Electronic Structure
  M. Monajjemi R. Zhiani H. H. Haeri F. Mollaamin
• Open Access Article
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  4 - Volumetric and viscometric studies of -alanine in water and ammonia solution at 293- 313K: structure making and breaking effect
  Adeogun Abideen Idowu Idowu Abidemi Mopelola Ahmed Sikiru Akinyeye Ayegbusi Samuel Temitope
• Open Access Article
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  5 - 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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  6 - AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule
  E. Pournamdari M. Monajjemi
• Open Access Article
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  7 - 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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  8 - 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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  9 - Cyeloaddition Reactions Between C30 and Huta- 1,3 -diene An ab initio Study
  Seeid Abedini Khorrami Shahram Moradi Hajar Mohammadzadeh Bahar
• Open Access Article
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  10 - Investigation of NMR Shielding Tensors of Para-Sulfonato-calix 141 arene Complexation with some of Alkali metal atoms
  M. Sayadian L. Pishkar F. Mollaamin
• Open Access Article
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  11 - Rationalizing the Strength of Hydrogen-Bonded of Molybdate-Phosphonic acid Complex (1:2): Density Functional Theory Studies
  Mohammad Hossein Ghorbani Hossein Aghaei
• Open Access Article
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  12 - AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor
  E. Poumamdari M. khaleghian
• Open Access Article
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  13 - Application of Graph Theory to Some Thermodynamic Properties and Topological Indices
  H. Aghaie M. Monajjemi F. Shafiei
• Open Access Article
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  14 - QTAIM study of Bonding and Structure of Pure Atomic Clusters,Part III : Nn Clusters (n= 4,6)
  Seyed Abdolreza Sadjadi Gholam Hossein Shafiee Amin Ebadi
• Open Access Article
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  15 - Synthesis, Characterization, and Crystal Structure Determination of Iron(III) Hetero-ligand Complex Containing Chloride, Dimethyl sulfoxide, pyridine-2, 6-dicarboxylate and Water, [Fe(Pydc)(DMSO)(H2O)Cl]
  M. Rafizadeh
• Open Access Article
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  16 - The hydrothermal synthesis and X-ray crystal structure of Ag (1)-4, 4"-bipyridine-based coordination polymer
  R. Ranjineh Khojasteh F. Hosseinpouli Mamaghan S. Ghelengi
• Open Access Article
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  17 - 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
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  18 - Theoretical Study of Acenaphthylene and its Derivatives
  R. Zhisni M. Manajjem
• Open Access Article
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  19 - DFT Study of Hydrogen Bonding on Calix[8]arene as Nanostructure Compound
  M. Sayadian K. Zare F. Mollaamin
• Open Access Article
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  20 - QSPR models to predict thermodynamic properties of some mono and polycyclic aromatic hydrocarbons (PAHs) using GA-MLR