Journal of Physical & Theoretical Chemistry

Volume & Issue: Volume 13, Issue 2, September 2016, Pages 115-215

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

Pages 115-132

Mohammad Mahdi Akbarzadeh; Khirollah Mehrani; Shahriar Ghammamy; Vahideh Hadigheh Rezvan

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

Pages 133-146

Mehdi Nabati

DFT Study of Phenanthrene adsorption on a BN Nano-Ring

Pages 147-153

Mehrnoosh Khaleghian; Fatemeh Azarakhshi; Masoome Sheikhi

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

Pages 155-169

Masoome Sheikhi; Ebrahim Balali; Hadi Lari

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

Pages 171-177

Sharieh Hosseini; Mohammad Reza Gholami; Mohammad Haghgu

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

Pages 179-184

Eynallah Abolfathi

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

Pages 185-200

Reza Soleymani

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

Pages 201-208

Fatih Ucun; Serkan Kaya

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

Pages 209-215

H. Hosseini; F. Shafiei

Journal of Physical & Theoretical Chemistry

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