| Detection and evaluation of hydrogen bond strength in nucleic acid base pairs A Mohajeri, FF Nobandegani The Journal of Physical Chemistry A 112 (2), 281-295, 2008 | 97 | 2008 |
| Theoretical investigation on antioxidant activity of vitamins and phenolic acids for designing a novel antioxidant A Mohajeri, SS Asemani Journal of Molecular Structure 930 (1-3), 15-20, 2009 | 94 | 2009 |
| Deep eutectic–water binary solvent associations investigated by vibrational spectroscopy and chemometrics R Ahmadi, B Hemmateenejad, A Safavi, Z Shojaeifard, A Shahsavar, ... Physical Chemistry Chemical Physics 20 (27), 18463-18473, 2018 | 91 | 2018 |
| Theoretical studies on the nature of bonding in σ-hole complexes A Mohajeri, AH Pakiari, N Bagheri Chemical Physics Letters 467 (4-6), 393-397, 2009 | 88 | 2009 |
| Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells–a DFT study A Mohajeri, A Omidvar Physical Chemistry Chemical Physics 17 (34), 22367-22376, 2015 | 69 | 2015 |
| Modeling calcium channel antagonistic activity of dihydropyridine derivatives using QTMS indices analyzed by GA-PLS and PC-GA-PLS A Mohajeri, B Hemmateenejad, A Mehdipour, R Miri Journal of Molecular Graphics and Modelling 26 (7), 1057-1065, 2008 | 60 | 2008 |
| Tailoring the optoelectronic properties of graphyne and graphdiyne: nitrogen/sulfur dual doping versus oxygen containing functional groups A Mohajeri, A Shahsavar Journal of Materials Science 52, 5366-5379, 2017 | 59 | 2017 |
| Edge-functionalized graphene nanoflakes as selective gas sensors A Omidvar, A Mohajeri Sensors and Actuators B: Chemical 202, 622-630, 2014 | 56 | 2014 |
| Halogen−Hydride Interaction between Z−X (Z = CN, NC; X = F, Cl, Br) and H−Mg−Y (Y = H, F, Cl, Br, CH3) A Mohajeri, M Alipour, M Mousaee The Journal of Physical Chemistry A 115 (17), 4457-4466, 2011 | 55 | 2011 |
| AIM and NBO analyses of cation–π interaction A Mohajeri, E Karimi Journal of Molecular Structure: THEOCHEM 774 (1-3), 71-76, 2006 | 48 | 2006 |
| Decorated graphyne and its boron nitride analogue as versatile nanomaterials for CO detection A Omidvar, A Mohajeri Molecular Physics 113 (23), 3900-3908, 2015 | 46 | 2015 |
| Structure and electronic properties of amino acid ionic liquids A Mohajeri, A Ashrafi The Journal of Physical Chemistry A 115 (24), 6589-6593, 2011 | 46 | 2011 |
| A nano tetraimine Pd (0) complex: synthesis, characterization, computational studies and catalytic applications in the Heck–Mizoroki reaction in water Z Mandegani, M Asadi, Z Asadi, A Mohajeri, N Iranpoor, A Omidvar Green Chemistry 17 (6), 3326-3337, 2015 | 45 | 2015 |
| Cu 2 O/TiO 2 nanoparticles as visible light photocatalysts concerning C (sp 2)–P bond formation M Hosseini-Sarvari, F Jafari, A Mohajeri, N Hassani Catalysis Science & Technology 8 (16), 4044-4051, 2018 | 41 | 2018 |
| Aromaticity in terms of ring critical point properties A Mohajeri, A Ashrafi Chemical Physics Letters 458 (4-6), 378-383, 2008 | 40 | 2008 |
| Shannon information entropy of fractional occupation probability as an electron correlation measure in atoms and molecules A Mohajeri, M Alipour Chemical Physics 360 (1-3), 132-136, 2009 | 38 | 2009 |
| Computational insight into the static and dynamic polarizabilities of aluminum nanoclusters M Alipour, A Mohajeri The Journal of Physical Chemistry A 114 (48), 12709-12715, 2010 | 37 | 2010 |
| Onicescu information energy in terms of Shannon entropy and Fisher information densities M Alipour, A Mohajeri Molecular Physics 110 (7), 403-405, 2012 | 36 | 2012 |
| Cooperativity in Bimetallic SACs: An Efficient Strategy for Designing Bifunctional Catalysts for Overall Water Splitting A Mohajeri, NL Dashti The Journal of Physical Chemistry C 123 (51), 30972-30980, 2019 | 35 | 2019 |
| Density functional theory study on the static dipole polarizability of boron nitride nanotubes: single wall and coaxial systems A Mohajeri, A Omidvar The Journal of Physical Chemistry C 118 (3), 1739-1745, 2014 | 35 | 2014 |
