Author Index

A

  • Abolfathi, Eynallah Electronic effects at 2 and 7 α–position of divalent unsaturated seven membered ring R2C6H6M (M=C, Si, Ge, Sn, Pb) [Volume 13, Issue 2, 2016, Pages 179-184]
  • Abolfazli- Khosroshahi, Farnaz Synthesis of 1, 3-diaryl Substituted Iodobenzene Derivatives [Volume 13, Issue 1, 2016, Pages 101-106]
  • Ahmadi, Roya Determination of thermodynamic parameters of produced materials from (ATTZ) with boron nitride nano-cages in different conditions of temperature, with DFT method [Volume 13, Issue 3, 2016, Pages 297-302]
  • Akbarzadeh, Mohammad Mahdi Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine [Volume 13, Issue 2, 2016, Pages 115-132]
  • Azarakhshi, Fatemeh DFT Study of Phenanthrene adsorption on a BN Nano-Ring [Volume 13, Issue 2, 2016, Pages 147-153]

B

  • Balali, Ebrahim Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study [Volume 13, Issue 2, 2016, Pages 155-169]
  • Bezbaruah, Bipul Ab initio study on the variation of stacking interactions of aniline and hydrated aniline systems [Volume 13, Issue 1, 2016, Pages 17-24]
  • Bigtan, Mohammad Hosein DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals [Volume 13, Issue 1, 2016, Pages 71-99]

E

  • Esmailian, Amirhosein Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0) [Volume 13, Issue 1, 2016, Pages 61-70]

G

  • Ghaderi, Soheila Presentation of the Soft-Core Double Yukawa Potential for Noble Gasses using in sillico [Volume 13, Issue 1, 2016, Pages 107-112]
  • Ghaffari, Vahid Electronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study [Volume 13, Issue 1, 2016, Pages 9-16]
  • Ghammamy, Shahriar Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine [Volume 13, Issue 2, 2016, Pages 115-132]
  • Gholami, Mohammad Reza A computational study of lipophilicity of E-2-arylmethylen-1-tetralones and their heteroanalogues using QSAR and DFT Based Molecular surface Electrostatic Potential [Volume 13, Issue 2, 2016, Pages 171-177]
  • Gholizade Atani, Yaser Theoretical study of tetrahedrane derivatives [Volume 13, Issue 1, 2016, Pages 35-59]
  • Giahi, Masoud Photocatalytic Degradation of an Anionic Surfactant by Tio2 Nanoparticle under UV Radiation in Aqueous Solutions [Volume 13, Issue 1, 2016, Pages 1-8]

H

  • Hadigheh Rezvan, Vahideh Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine [Volume 13, Issue 2, 2016, Pages 115-132]
  • Haghgu, Mohammad A computational study of lipophilicity of E-2-arylmethylen-1-tetralones and their heteroanalogues using QSAR and DFT Based Molecular surface Electrostatic Potential [Volume 13, Issue 2, 2016, Pages 171-177]
  • Hashemi, Fariba Sadat Presentation of the Soft-Core Double Yukawa Potential for Noble Gasses using in sillico [Volume 13, Issue 1, 2016, Pages 107-112]
  • Hosseini, H. Application of topological and physicochemical descriptors: QSTR analysis of the toxicity of benzene derivatives [Volume 13, Issue 2, 2016, Pages 209-215]
  • Hosseini, Sharieh A computational study of lipophilicity of E-2-arylmethylen-1-tetralones and their heteroanalogues using QSAR and DFT Based Molecular surface Electrostatic Potential [Volume 13, Issue 2, 2016, Pages 171-177]

K

  • Kanjouri, Faramarz Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0) [Volume 13, Issue 1, 2016, Pages 61-70]
  • Kaya, Serkan Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene [Volume 13, Issue 1, 2016, Pages 25-34]
  • Kaya, Serkan Investigation of Variations of Isotropic g- and A- Values with Orientation of Trapped O2−, N2− and Cl2− Radicals in KCl and NaCl Crystals [Volume 13, Issue 2, 2016, Pages 201-208]
  • Keshavarz Rezaei, farideh Theoretical study of the solvent effects on the thermodynamic functions of Alanine and Valine Amino Acids [Volume 13, Issue 3, 2016, Pages 271-276]
  • Khaleghian, Mehrnoosh DFT Study of Phenanthrene adsorption on a BN Nano-Ring [Volume 13, Issue 2, 2016, Pages 147-153]

L

  • Lari, Hadi Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study [Volume 13, Issue 2, 2016, Pages 155-169]

M

  • Mahanpoor, Kazem DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals [Volume 13, Issue 1, 2016, Pages 71-99]
  • Mahkam, Mehrdad Theoretical study of tetrahedrane derivatives [Volume 13, Issue 1, 2016, Pages 35-59]
  • Mehrani, Khirollah Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine [Volume 13, Issue 2, 2016, Pages 115-132]
  • Mirkamali, Elahe Sadat Determination of thermodynamic parameters of produced materials from (ATTZ) with boron nitride nano-cages in different conditions of temperature, with DFT method [Volume 13, Issue 3, 2016, Pages 297-302]
  • Mohammadinasab, Esmat Application of Graph Theory: Investigation of Relationship Between Boiling Temperatures of Olefins and Topological Indices [Volume 13, Issue 3, 2016, Pages 219-226]
  • Mokhbersafa, Ladan Presentation of the Soft-Core Double Yukawa Potential for Noble Gasses using in sillico [Volume 13, Issue 1, 2016, Pages 107-112]
  • Monajjemi, Majid Investigation of Langmuir and Freundlich Adsorption Isotherm of Pb2+ Ions by Micro Powder of Cedar Leaf [Volume 13, Issue 3, 2016, Pages 289-296]

N

  • Nabati, Mehdi Theoretical study of tetrahedrane derivatives [Volume 13, Issue 1, 2016, Pages 35-59]
  • Nabati, Mehdi Density functional theory study of the structural properties of cis-trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP) [Volume 13, Issue 2, 2016, Pages 133-146]
  • Nejati, Atefe Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0) [Volume 13, Issue 1, 2016, Pages 61-70]

O

  • Oturak, Halil Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene [Volume 13, Issue 1, 2016, Pages 25-34]

P

  • Pashangpour, Mansoureh Electronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study [Volume 13, Issue 1, 2016, Pages 9-16]

R

  • Rakhshi, M. The effects of Na & Mg adsorption on the electrical properties of SiCNTs: A DFT study [Volume 13, Issue 3, 2016, Pages 259-270]
  • Rezaei Sameti, Mahdi The effects of Na & Mg adsorption on the electrical properties of SiCNTs: A DFT study [Volume 13, Issue 3, 2016, Pages 259-270]

S

  • Saeidniya, Akbar Synthesis of 1, 3-diaryl Substituted Iodobenzene Derivatives [Volume 13, Issue 1, 2016, Pages 101-106]
  • Saghi, Majid DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals [Volume 13, Issue 1, 2016, Pages 71-99]
  • Shafiei, F. Application of topological and physicochemical descriptors: QSTR analysis of the toxicity of benzene derivatives [Volume 13, Issue 2, 2016, Pages 209-215]
  • Shahab, Siyamak 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 [Volume 13, Issue 3, 2016, Pages 277-288]
  • Shamel, Ali Adsorption of Malachite Green Dye from Aqueous Solutions Using Roots of Azolla Filiculoides [Volume 13, Issue 3, 2016, Pages 237-252]
  • Sharma, Shruti Ab initio study on the variation of stacking interactions of aniline and hydrated aniline systems [Volume 13, Issue 1, 2016, Pages 17-24]
  • Sheikhi, Masoome DFT Study of Phenanthrene adsorption on a BN Nano-Ring [Volume 13, Issue 2, 2016, Pages 147-153]
  • Sheikhi, Masoome Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study [Volume 13, Issue 2, 2016, Pages 155-169]
  • Sheikhi, Masoome 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 [Volume 13, Issue 3, 2016, Pages 277-288]
  • Soleymani, Reza The Effect of Aluminum, Gallium, Indium- Doping on the Zigzag (5, 0) Boron-Nitride Nanotubes: DFT, NMR, Vibrational, Thermodynamic Parameters and Electrostatic Potential Map with Electrophilicity Studies [Volume 13, Issue 2, 2016, Pages 185-200]

T

  • Talebi Tari1, Mostafa Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations [Volume 13, Issue 3, 2016, Pages 253-258]
  • Tashakori, Hasan Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0) [Volume 13, Issue 1, 2016, Pages 61-70]

U

  • Ucun, Fatih Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene [Volume 13, Issue 1, 2016, Pages 25-34]
  • Ucun, Fatih Investigation of Variations of Isotropic g- and A- Values with Orientation of Trapped O2−, N2− and Cl2− Radicals in KCl and NaCl Crystals [Volume 13, Issue 2, 2016, Pages 201-208]

Y

  • Yaghoubi Bazkiaei, Zeinab Photocatalytic Degradation of an Anionic Surfactant by Tio2 Nanoparticle under UV Radiation in Aqueous Solutions [Volume 13, Issue 1, 2016, Pages 1-8]