Author Index

A

Aghaie.hossein Investigation of Langmuir and Freundlich Adsorption Isotherm of Pb2+ Ions by Micro Powder of Cedar Leaf [ Vol.13, Issue 3 - Summer Year 2016]
Ahmadi.Roya Determination of thermodynamic parameters of produced materials from (ATTZ) with boron nitride nano-cages in different conditions of temperature, with DFT method [ Vol.13, Issue 3 - Summer Year 2016]
ahmadinejad.neda Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations [ Vol.13, Issue 3 - Summer Year 2016]
Akbarzadeh.Mohammad Mahdi Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine [ Vol.13, Issue 2 - Spring Year 2016]
Azarakhshi.Fatemeh DFT Study of Phenanthrene adsorption on a BN Nano-Ring [ Vol.13, Issue 2 - Spring Year 2016]

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 [ Vol.13, Issue 2 - Spring Year 2016]
Bezbaruah.Bipul Ab initio study on the variation of stacking interactions of aniline and hydrated aniline systems [ Vol.13, Issue 1 - Winter Year 2016]
Bigtan.Mohammad Hosein DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals [ Vol.13, Issue 1 - Winter Year 2016]

E

Esmailian.Amirhosein Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0) [ Vol.13, Issue 1 - Winter Year 2016]

G

ghaderi.soheila Presentation of the Soft-Core Double Yukawa Potential for Noble Gasses using in sillico [ Vol.13, Issue 1 - Winter Year 2016]
Ghaffari.Vahid Electronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study [ Vol.13, Issue 1 - Winter Year 2016]
Ghammamy.Shahriar Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine [ Vol.13, Issue 2 - Spring Year 2016]
Gholami.mohamadreza A computational study of lipophilicity of E-2-arylmethylen-1-tetralones and their heteroanalogues using QSAR and DFT Based Molecular surface Electrostatic Potential [ Vol.13, Issue 2 - Spring Year 2016]
Giahi.Masoud Photocatalytic Degradation of an Anionic Surfactant by Tio2 Nanoparticle under UV Radiation in Aqueous Solutions [ Vol.13, Issue 1 - Winter Year 2016]

H

Hadigheh Rezvan.Vahideh Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine [ Vol.13, Issue 2 - Spring Year 2016]
haghdoost.gholamali Investigation of Langmuir and Freundlich Adsorption Isotherm of Pb2+ Ions by Micro Powder of Cedar Leaf [ Vol.13, Issue 3 - Summer Year 2016]
Hashemi.Fariba Sadat Presentation of the Soft-Core Double Yukawa Potential for Noble Gasses using in sillico [ Vol.13, Issue 1 - Winter Year 2016]
Hosseini.H. Application of topological and physicochemical descriptors: QSTR analysis of the toxicity of benzene derivatives [ Vol.13, Issue 2 - Spring Year 2016]
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 [ Vol.13, Issue 2 - Spring Year 2016]

K

Kanjouri.Faramarz Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0) [ Vol.13, Issue 1 - Winter Year 2016]
Kaya.Serkan Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene [ Vol.13, Issue 1 - Winter Year 2016]
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 [ Vol.13, Issue 2 - Spring Year 2016]
Keshavarz Rezaei.farideh Theoretical study of the solvent effects on the thermodynamic functions of Alanine and Valine Amino Acids [ Vol.13, Issue 3 - Summer Year 2016]
Khaleghian.Mehrnoosh DFT Study of Phenanthrene adsorption on a BN Nano-Ring [ Vol.13, Issue 2 - Spring Year 2016]
khoshraftar.zohreh Adsorption of Malachite Green Dye from Aqueous Solutions Using Roots of Azolla Filiculoides [ Vol.13, Issue 3 - Summer Year 2016]

M

Mahanpoor.Kazem DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals [ Vol.13, Issue 1 - Winter Year 2016]
Mahkam.Mehrdad Theoretical study of tetrahedrane derivatives [ Vol.13, Issue 1 - Winter Year 2016]
Mehrani.Khirollah Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine [ Vol.13, Issue 2 - Spring Year 2016]
Mohammadinasab.Esmat Application of Graph Theory: Investigation of Relationship Between Boiling Temperatures of Olefins and Topological Indices [ Vol.13, Issue 3 - Summer Year 2016]
Monajjemi.Majid Investigation of Langmuir and Freundlich Adsorption Isotherm of Pb2+ Ions by Micro Powder of Cedar Leaf [ Vol.13, Issue 3 - Summer Year 2016]

N

Nabati.Mehdi Theoretical study of tetrahedrane derivatives [ Vol.13, Issue 1 - Winter Year 2016]
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) [ Vol.13, Issue 2 - Spring Year 2016]

O

Oturak.Halil Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene [ Vol.13, Issue 1 - Winter Year 2016]

P

pashangpour.mansoureh Electronic transport in Si and Au monoatomic chains considering strongly correlation effect, a first principle study [ Vol.13, Issue 1 - Winter Year 2016]

R

Rezaei Sameti.Mahdi The effects of Na & Mg adsorption on the electrical properties of SiCNTs: A DFT study [ Vol.13, Issue 3 - Summer Year 2016]

S

Saghi.Majid DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals [ Vol.13, Issue 1 - Winter Year 2016]
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 [ Vol.13, Issue 3 - Summer Year 2016]
Shamel.Ali Adsorption of Malachite Green Dye from Aqueous Solutions Using Roots of Azolla Filiculoides [ Vol.13, Issue 3 - Summer Year 2016]
Sheikhi.Masoome DFT Study of Phenanthrene adsorption on a BN Nano-Ring [ Vol.13, Issue 2 - Spring Year 2016]
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 [ Vol.13, Issue 2 - Spring Year 2016]
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 [ Vol.13, Issue 3 - Summer Year 2016]
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 [ Vol.13, Issue 2 - Spring Year 2016]

T

Tahan.Arezoo Theoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations [ Vol.13, Issue 3 - Summer Year 2016]
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 [ Vol.13, Issue 3 - Summer Year 2016]
Tashakori.Hasan Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0) [ Vol.13, Issue 1 - Winter Year 2016]

U

Ucun.Fatih Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene [ Vol.13, Issue 1 - Winter Year 2016]
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 [ Vol.13, Issue 2 - Spring Year 2016]

Y

Yaghoubi Bazkiaei.Zeinab Photocatalytic Degradation of an Anionic Surfactant by Tio2 Nanoparticle under UV Radiation in Aqueous Solutions [ Vol.13, Issue 1 - Winter Year 2016]