A
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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]
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Abolfazli- Khosroshahi, Farnaz
Synthesis of 1, 3-diaryl Substituted Iodobenzene Derivatives [Volume 13, Issue 1, 2016, Pages 101-106]
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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]
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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]
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Azarakhshi, Fatemeh
DFT Study of Phenanthrene adsorption on a BN Nano-Ring [Volume 13, Issue 2, 2016, Pages 147-153]
B
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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]
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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]
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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
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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
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Ghaderi, Soheila
Presentation of the Soft-Core Double Yukawa Potential for Noble Gasses using in sillico [Volume 13, Issue 1, 2016, Pages 107-112]
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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]
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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]
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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]
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Gholizade Atani, Yaser
Theoretical study of tetrahedrane derivatives [Volume 13, Issue 1, 2016, Pages 35-59]
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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
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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]
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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]
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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]
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Hosseini, H.
Application of topological and physicochemical descriptors: QSTR analysis of the toxicity of benzene derivatives [Volume 13, Issue 2, 2016, Pages 209-215]
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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
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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]
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Kaya, Serkan
Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene [Volume 13, Issue 1, 2016, Pages 25-34]
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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]
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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]
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Khaleghian, Mehrnoosh
DFT Study of Phenanthrene adsorption on a BN Nano-Ring [Volume 13, Issue 2, 2016, Pages 147-153]
L
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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
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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]
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Mahkam, Mehrdad
Theoretical study of tetrahedrane derivatives [Volume 13, Issue 1, 2016, Pages 35-59]
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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]
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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]
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Mokhbersafa, Ladan
Presentation of the Soft-Core Double Yukawa Potential for Noble Gasses using in sillico [Volume 13, Issue 1, 2016, Pages 107-112]
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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
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Nabati, Mehdi
Theoretical study of tetrahedrane derivatives [Volume 13, Issue 1, 2016, Pages 35-59]
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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]
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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
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Oturak, Halil
Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene [Volume 13, Issue 1, 2016, Pages 25-34]
P
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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
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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]
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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
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Saeidniya, Akbar
Synthesis of 1, 3-diaryl Substituted Iodobenzene Derivatives [Volume 13, Issue 1, 2016, Pages 101-106]
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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]
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Shafiei, F.
Application of topological and physicochemical descriptors: QSTR analysis of the toxicity of benzene derivatives [Volume 13, Issue 2, 2016, Pages 209-215]
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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]
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Shamel, Ali
Adsorption of Malachite Green Dye from Aqueous Solutions Using Roots of Azolla Filiculoides [Volume 13, Issue 3, 2016, Pages 237-252]
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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]
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Sheikhi, Masoome
DFT Study of Phenanthrene adsorption on a BN Nano-Ring [Volume 13, Issue 2, 2016, Pages 147-153]
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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]
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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
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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]
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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
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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
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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]
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