| A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster E Vessally, MD Esrafili, R Nurazar, P Nematollahi, A Bekhradnia Structural Chemistry 28, 735-748, 2017 | 87 | 2017 |
| A Comparative Study of CO Oxidation on Nitrogen‐and Phosphorus‐Doped Graphene MD Esrafili, R Mohammad‐Valipour, SM Mousavi‐Khoshdel, ... ChemPhysChem 16 (17), 3719-3727, 2015 | 75 | 2015 |
| A comparative DFT study on the CO oxidation reaction over Al-and Ge-embedded graphene as efficient metal-free catalysts MD Esrafili, P Nematollahi, H Abdollahpour Applied Surface Science 378, 418-425, 2016 | 72 | 2016 |
| Si-doped graphene: A promising metal-free catalyst for oxidation of SO2 MD Esrafili, N Saeidi, P Nematollahi Chemical Physics Letters 649, 37-43, 2016 | 61 | 2016 |
| Pd-embedded graphene: An efficient and highly active catalyst for oxidation of CO MD Esrafili, P Nematollahi, R Nurazar Superlattices and Microstructures 92, 60-67, 2016 | 51 | 2016 |
| A DFT study on the N 2 O reduction by CO molecule over silicon carbide nanotubes and nanosheets P Nematollahi, MD Esrafili RSC advances 6 (64), 59091-59099, 2016 | 50 | 2016 |
| Direct methane conversion to methanol on M and MN4 embedded graphene (M= Ni and Si): A comparative DFT study P Nematollahi, EC Neyts Applied Surface Science 496, 143618, 2019 | 37 | 2019 |
| Can Si-embedded boron nitride nanotubes act as a favorable metal-free catalyst for CO oxidation by N 2 O? MD Esrafili, N Saeidi, P Nematollahi RSC advances 5 (121), 100290-100298, 2015 | 37 | 2015 |
| Al-or Si-decorated graphene oxide: A favorable metal-free catalyst for the N2O reduction MD Esrafili, F Sharifi, P Nematollahi Applied Surface Science 387, 454-460, 2016 | 35 | 2016 |
| Identification of a Robust and Durable FeN4Cx Catalyst for ORR in PEM Fuel Cells and the Role of the Fifth Ligand P Nematollahi, B Barbiellini, A Bansil, D Lamoen, J Qingying, S Mukerjee, ... ACS Catalysis 12 (13), 7541-7549, 2022 | 33 | 2022 |
| Oxidation of CO by N 2 O over Al-and Ti-doped graphene: a comparative study MD Esrafili, F Mohammadian-Sabet, P Nematollahi RSC advances 6 (69), 64832-64840, 2016 | 30 | 2016 |
| A DFT study on SO3 capture and activation over Si-or Al-doped graphene MD Esrafili, N Saeidi, P Nematollahi Chemical Physics Letters 658, 146-151, 2016 | 28 | 2016 |
| A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube P Nematollahi, EC Neyts Applied Surface Science 439, 934-945, 2018 | 26 | 2018 |
| A comparative study of the CO oxidation reaction over pristine and C-doped boron nitride fullerene MD Esrafili, P Nematollahi, R Nurazar RSC advances 6 (21), 17172-17178, 2016 | 23 | 2016 |
| Potential of Si-doped boron nitride nanotubes as a highly active and metal-free electrocatalyst for oxygen reduction reaction: A DFT study MD Esrafili, P Nematollahi Synthetic Metals 226, 129-138, 2017 | 16 | 2017 |
| Catalytic activity of silicon carbide nanotubes and nanosheets for oxidation of CO: a DFT study P Nematollahi, MD Esrafili New Journal of Chemistry 40 (3), 2775-2784, 2016 | 15 | 2016 |
| Direct oxidation of methane to methanol on Co embedded N-doped graphene: Comparing the role of N2O and O2 as oxidants P Nematollahi, EC Neyts Applied Catalysis A: General 602, 117716, 2020 | 14 | 2020 |
| Halide ion-driven self-assembly of Zn (ii) compounds derived from an asymmetrical hydrazone building block: a combined experimental and theoretical study G Mahmoudi, FA Afkhami, HS Jena, P Nematollahi, MD Esrafili, ... New Journal of Chemistry 40 (12), 10116-10126, 2016 | 14 | 2016 |
| A comparative theoretical study of CO oxidation reaction by O2 molecule over Al-or Si-decorated graphene oxide MD Esrafili, F Sharifi, P Nematollahi Journal of Molecular Graphics and Modelling 69, 8-16, 2016 | 13 | 2016 |
| A computational investigation of oxygen reduction reaction mechanisms on Si-and Al-doped graphene: A comparative study MD Esrafili, P Nematollahi Adv. Mater. Lett 6, 527-530, 2015 | 13 | 2015 |
