Keywords = DFT
Computational Investigation on Naphthoquinone Derivatives :Nuclear Magnetic Resonance (NMR) and Quantum mechanic

Volume 15, Issue 1 (Spring and Summer 2018) 1 and 2, April 2018, Pages 27-38

shamsa sharifi

Theoretical investigation about the adsorption of the Sarin nerve agent on C20 fullerene and its boron-doped derivative

Volume 15, Issue 1 (Spring and Summer 2018) 1 and 2, April 2018, Pages 39-46

Morteza Rouhani

Theoretical structural analysis of 3-CHLORO-4-FLUORO-ANILINE.

Volume 15, Issue 1 (Spring and Summer 2018) 1 and 2, April 2018, Pages 79-85

Muhammad Aziz; Sohail Nadeem; Muhammad Anwar

The effects of Na & Mg adsorption on the electrical properties of SiCNTs: A DFT study

Volume 13, Issue 3, November 2016, Pages 259-270

Mahdi Rezaei Sameti; M. Rakhshi

DFT Study of Phenanthrene adsorption on a BN Nano-Ring

Volume 13, Issue 2, September 2016, Pages 147-153

Mehrnoosh Khaleghian; Fatemeh Azarakhshi; Masoome Sheikhi

Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene

Volume 13, Issue 1, June 2016, Pages 25-34

Fatih Ucun; Serkan Kaya; Halil Oturak

FT-IR and NMR Spectroscopic Investigation and Hybrid Computational DFT/HF Analysis on the Molecular Structure of NSPD

Volume 12, Issue 4, March 2016, Pages 349-357

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

Prediction of accurate pKa values of some α-substituted carboxylic acids with low cost of computational methods

Volume 12, Issue 3, December 2015, Pages 243-255

M. Abul Kashem Liton; Sabrina Helen; Mukta Das; Dipa Islam; M. Rabiul Karim

IR spectroscopic study and DFT calculations on dibenzyltin dichloride

Volume 11, Issue 3, December 2014, Pages 129-139

Leile Rahimi Ahar; Moayad Hossaini Sadr; Karim Zare; Samad Motameni Tabatabei

The influence of Tyrozine on energetic property in Graphene Oxide: A DFT studies

Volume 10, Issue 3, October 2013, Pages 201-208

Roya Ahmadi; Reza Soleymani