1.

Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine

صفحه 115-132
Mohammad Mahdi Akbarzadeh؛ Khirollah Mehrani؛ Shahriar Ghammamy؛ Vahideh Hadigheh Rezvan

2.

Density functional theory study of the structural properties of cis-trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP)

صفحه 133-146
Mehdi Nabati

3.

DFT Study of Phenanthrene adsorption on a BN Nano-Ring

صفحه 147-153
Mehrnoosh Khaleghian؛ Fatemeh Azarakhshi؛ Masoome Sheikhi

4.

Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study

صفحه 155-169
Masoome Sheikhi؛ Ebrahim Balali؛ Hadi Lari

5.

A computational study of lipophilicity of E-2-arylmethylen-1-tetralones and their heteroanalogues using QSAR and DFT Based Molecular surface Electrostatic Potential

صفحه 171-177
Sharieh Hosseini؛ Mohammad Reza Gholami؛ Mohammad Haghgu

6.

Electronic effects at 2 and 7 α–position of divalent unsaturated seven membered ring R2C6H6M (M=C, Si, Ge, Sn, Pb)

صفحه 179-184
Eynallah Abolfathi

7.

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

صفحه 185-200
Reza Soleymani

8.

Investigation of Variations of Isotropic g- and A- Values with Orientation of Trapped O2−, N2− and Cl2− Radicals in KCl and NaCl Crystals

صفحه 201-208
Fatih Ucun؛ Serkan Kaya

9.

Application of topological and physicochemical descriptors: QSTR analysis of the toxicity of benzene derivatives

صفحه 209-215
H. Hosseini؛ F. Shafiei


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