| 1 |
Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice alpha-amylase/subtilisin inhibitor
Astani EK, Hadipour NL, Chen CJ
Chemical Physics Letters, 672, 80, 2017 |
| 2 |
Complexation of nicotinic acid with first generation poly(amidoamine) dendrimers: A microscopic view from density functional theory
Badalkhani-Khamseh F, Bahrami A, Ebrahim-Habibi A, Hadipour NL
Chemical Physics Letters, 684, 103, 2017 |
| 3 |
Noncovalent intermolecular interactions between dehydroepiandrosterone and the active site of human dehydroepiandrosterone sulphotransferase: A density functional theory based treatment
Astani E, Heshmati E, Chen CJ, Hadipour NL, Shekarsaraei S
Chemical Physics Letters, 649, 123, 2016 |
| 4 |
A study of hydrogen bond effects on the oxygen, nitrogen, and hydrogen electric field gradient tensors in the active site of human dehydroepiandrosterone sulphotransferase: A density-functional theory based treatment
Astani E, Heshmati E, Chen CJ, Hadipour NL, Shekarsaraei S
Chemical Physics Letters, 653, 78, 2016 |
| 5 |
Structure and Energetics of Complexes of B12N12 with Hydrogen Halides-SAPT(DFT) and MP2 Study
Yourdkhani S, Korona T, Hadipour NL
Journal of Physical Chemistry A, 119(24), 6446, 2015 |
| 6 |
Response of Si- and Al-doped graphenes toward HCN: A computational study
Rastegar SF, Peyghan AA, Hadipour NL
Applied Surface Science, 265, 412, 2013 |
| 7 |
NO2 detection by nanosized AlN sheet in the presence of NH3: DFT studies
Rastegar SF, Peyghan AA, Ghenaatian HR, Hadipour NL
Applied Surface Science, 274, 217, 2013 |
| 8 |
A computational proof toward correlation between the theoretical chemical concept of electrophilicity index for the acceptors of C60 and C70 fullerene derivatives with the open-circuit voltage of polymer-fullerene solar cells
Anafcheh M, Ghafouri R, Hadipour NL
Solar Energy Materials and Solar Cells, 105, 125, 2012 |
| 9 |
A density functional study of N-15 chemical shielding tensors in quinolines
Behzadi H, Esrafili MD, Beheshtian J, Hadipour NL, van der Spoel D
Chemical Physics Letters, 476(4-6), 196, 2009 |
| 10 |
The C-doped zigzag AlN nanotube: A computational NMR study
Mirzaei M, Seif A, Hadipour NL
Chemical Physics Letters, 461(4-6), 246, 2008 |
