Journal of Physical & Theoretical Chemistry

Keywords = DFT

The interaction of 5-Flucytosine drug with pristine and (n=1,2,3)H+ ions functionalized B12N12 nanocage: A DFT, TD-DFT, NLO and AIM study

Volume 17, Fall 2020 & Winter 2021, November 2021, Pages 108-122

10.30495/jptc.2021.20866

Mahdi Rezaei Sameti; Samira Dosti Tapgombadi

Investigation of the Molecules Obtained from Marijuana: Computational Study of Spectral, Structural and Docking

Volume 16, Issue 2 (Fall 2019 and Winter 2020) 3 and 4, February 2020, Pages 59-74

The NBO, AIM, MEP, thermodynamic and quantum parameters investigations of Pyrrole 2-carboxylic acid molecule adsorption on the pristine and Ni doped B12N12 nano cage

Volume 16, Issue 1 (Spring and Summer 2019) 1 and 2, July 2019, Pages 15-28

Mahdi Rezaei Sameti; Zamanian F.

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

Using Implicit/Explicit Salvation Models to Theoretical Study Tautomerism in 7H-purine-2, 6-diamine

Volume 14, Issue 4, January 2018, Pages 331-341

javad hosseini

Computational study of energetic, stability, and nuclear magnetic resonance of BN nanotube as a nanosensor

Volume 14, Issue 3, October 2017, Pages 251-258

Elham Pournamdari

Corrosion Inhibition of 5-Methyl-2H-imidazol-4-carboxaldehyde and 1H-Indole-3-carboxyaldehyde on Mild Steel in 1.0 M HCl: Gravimetric Method and DFT Study.

Volume 14, Issue 1, April 2017, Pages 1-14

Banjo - Semire; O.F Adekunle; S.B Akanji; V Adewumi

Quantum Chemical Modeling of N-(2-benzoylphenyl)oxalamate: Geometry Optimization, NMR, FMO, MEP and NBO Analysis Based on DFT Calculations

Volume 14, Issue 1, April 2017, Pages 34-47

Masoome Sheikhi; Siyamak Shahab; Ali Ramazani

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 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, September 2016, Pages 155-169

Masoome Sheikhi; Ebrahim Balali; Hadi Lari

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, September 2016, Pages 201-208

Fatih Ucun; Serkan Kaya

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

DFT and HF Studies: Geometry, Hydrogen Bonding, Vibrational Frequencies and Electronic Properties of Enaminones and Their Complexes with Transition Metals

Volume 13, Issue 1, June 2016, Pages 71-99

Kazem Mahanpoor; Majid Saghi; Mohammad Hosein Bigtan

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

Derivation of ionization energy and electron affinity equations using chemical hardness and absolute electronegativity in isoelectronic series

Volume 11, Issue 4, January 2015, Pages 155-163

S. Kaya; C. Kaya

Energetical and structural investigation for equatorial/axial conversion of different substituents on piperidine and phosphorinane: A theoretical study

Volume 11, Issue 4, January 2015, Pages 207-214

Fereshteh Naderi; M. Hassan Khodabandeh; Sedigheh Rezaeianpour

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 investigation of interaction between Cyclophosphamide and single walled Carbon Nanotubes with DFT and NBO

Volume 10, Issue 4, January 2014, Pages 247-253

Zahra Felegari; Majid Monajjemi

A Study on the Electronic and Structural Properties of C12X8 (X = C, B) and Their Interaction with Glycine with Potentially Drug Delivery Vessels

Volume 10, Issue 3, October 2013, Pages 153-160

F. Naderi; H. Hajizadeh; H. Masoomi; A. R. Salehi

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

Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient

Volume 10, Issue 1, April 2013, Pages 23-30

M. Aghaie; F. Naderi; A. Menatian

Journal of Physical & Theoretical Chemistry

Journal Archive

Volume 18 (2021)

Volume 17 (2020)

Volume 16 (2019)

Volume 15 (2018)

Volume 14 (2017)

Volume 13 (2016)

Volume 12 (2015)

Volume 11 (2014)

Volume 10 (2013)

Volume 9 (2012)

Volume 8 (2011)

Volume 7 (2010)

Volume 6 (2009)

Volume 5 (2008)

Volume 4 (2007)

Volume 3 (2006)

Volume 2 (2005)

Volume 1 (2004)