| 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 | 94 | 2017 |
| A density functional theory study on the adsorption and decomposition of methanol on B12N12 fullerene-like nanocage MD Esrafili, R Nurazar Superlattices and Microstructures 67, 54-60, 2014 | 87 | 2014 |
| Methylamine adsorption and decomposition on B12N12 nanocage: A density functional theory study MD Esrafili, R Nurazar Surface science 626, 44-48, 2014 | 71 | 2014 |
| Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation MD Esrafili, R Nurazar Computational materials science 92, 172-177, 2014 | 65 | 2014 |
| 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 |
| Chalcogen bonds formed through π-holes: SO3 complexes with nitrogen and phosphorus bases MD Esrafili, R Nurazar Molecular Physics 114 (2), 276-282, 2016 | 41 | 2016 |
| A DFT study on the possibility of using boron nitride nanotubes as a dehydrogenation catalyst for methanol MD Esrafili, R Nurazar Applied surface science 314, 90-96, 2014 | 41 | 2014 |
| Application of S i‐doped graphene as a metal‐free catalyst for decomposition of formic acid: A theoretical study MD Esrafili, R Nurazar, E Vessally International Journal of Quantum Chemistry 115 (17), 1153-1160, 2015 | 26 | 2015 |
| Catalytic dehydrogenation of hydrazine on silicon-carbide nanotubes: a DFT study on the kinetic issue MD Esrafili, VM Teymurian, R Nurazar Surface Science 632, 118-125, 2015 | 24 | 2015 |
| 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 |
| Efficient dehydrogenation of formic acid using Al12N12 nanocage: A DFT study MD Esrafili, R Nurazar Superlattices and Microstructures 75, 17-26, 2014 | 23 | 2014 |
| Cooperative effects between tetrel bond and other σ–hole bond interactions: A comparative investigation MD Esrafili, R Nurazar, F Mohammadian-Sabet Molecular Physics 113 (23), 3703-3711, 2015 | 21 | 2015 |
| Adsorption and decomposition of formamide over zigzag (n, 0) silicon-carbide nanotubes (n= 5–7): Investigation of curvature effects MD Esrafili, R Nurazar, V Masumi Surface Science 637, 69-76, 2015 | 13 | 2015 |
| Metal-free decomposition of formic acid on pristine and carbon-doped boron nitride fullerene: a DFT study MD Esrafili, R Nurazar Journal of Cluster Science 26, 595-608, 2015 | 13 | 2015 |
| A density functional theory study on adsorption and decomposition of acetic acid over silicon carbide nanotubes MD Esrafili, P Nematollahi, R Nurazar Synthetic Metals 215, 164-169, 2016 | 9 | 2016 |
| Catalytic decomposition of ammonia over silicon-carbide nanotube: a DFT study MD Esrafili, R Nurazar Structural Chemistry 26, 799-807, 2015 | 9 | 2015 |
| Hydrogen generation from methylamine using silicon carbide nanotubes as a dehydrogenation catalyst: A density functional theory study MD Esrafili, R Nurazar Journal of Molecular Graphics and Modelling 55, 41-47, 2015 | 9 | 2015 |
| Sensing and catalytic decomposition of hydrogen peroxide by silicon carbide nanotubes: a DFT study R Nurazar, Z Fallah Ebrahimi, MD Esrafili, E Vessally International Journal of Quantum Chemistry 115 (8), 471-476, 2015 | 8 | 2015 |
| A theoretical insight into surface reactivity of nitrogen-doped BC3 nanotubes MD Esrafili, R Nurazar Physica E: Low-dimensional Systems and Nanostructures 59, 223-229, 2014 | 8 | 2014 |
| Ambient carbon dioxide capture by different dimensional AlN nanostructures: A comparative DFT study MD Esrafili, R Nurazar, P Nematollahi Superlattices and Microstructures 96, 164-173, 2016 | 5 | 2016 |