| Recent Advances in the Carrier Mobility of Two-Dimensional Materials: A Theoretical Perspective SH Mir, VK Yadav, JK Singh ACS Omega 5 (24), 14203–14211, 2020 | 213 | 2020 |
| Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction SH Mir, S Chakraborty, PC Jha, J Wärnå, H Soni, PK Jha, R Ahuja Applied Physics Letters 109 (5), 2016 | 108 | 2016 |
| A comparative study of hydrogen evolution reaction on pseudo-monolayer WS 2 and PtS 2: insights based on the density functional theory SH Mir, S Chakraborty, J Wärnå, S Narayan, PC Jha, PK Jha, R Ahuja Catalysis Science & Technology 7 (3), 687-692, 2017 | 66 | 2017 |
| High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation V Parey, BM Abraham, SH Mir, JK Singh ACS Applied Materials & Interfaces 13 (30), 35585-35594, 2021 | 49 | 2021 |
| Boron–carbon–nitride sheet as a novel surface for biological applications: insights from density functional theory SH Mir, VK Yadav, JK Singh ACS omega 4 (2), 3732-3738, 2019 | 36 | 2019 |
| Static and dynamical properties of heavy actinide monopnictides of lutetium SH Mir, PC Jha, MS Islam, A Banerjee, W Luo, SD Dabhi, PK Jha, ... Scientific reports 6 (1), 29309, 2016 | 36 | 2016 |
| Efficient CO2 Capture and Activation on Novel Two-Dimensional Transition Metal Borides SH Mir, VK Yadav, JK Singh ACS Applied Materials & Interfaces 14 (26), 29703-29710, 2022 | 29 | 2022 |
| A computational study of structural, electronic and carrier mobility of boron and phosphorus/nitrogen co-doped graphene VK Yadav, SH Mir, JK Singh Physica B: Condensed Matter 571, 291-295, 2019 | 28 | 2019 |
| Density functional theory study of aspirin adsorption on BCN sheets and their hydrogen evolution reaction activity: a comparative study with graphene and hexagonal boron nitride VK Yadav, SH Mir, JK Singh ChemPhysChem 20 (5), 687-694, 2019 | 26 | 2019 |
| A simple molecular design for tunable two-dimensional imine covalent organic frameworks for optoelectronic applications VK Yadav, SH Mir, V Mishra, TG Gopakumar, JK Singh Physical Chemistry Chemical Physics 22 (37), 21360-21368, 2020 | 16 | 2020 |
| Exploring the electronic, charge transport and lattice dynamic properties of two-dimensional phosphorene SH Mir Physica B: Condensed Matter 572, 88-93, 2019 | 16 | 2019 |
| Colloidal aziridinium lead bromide quantum dots MI Bodnarchuk, LG Feld, C Zhu, SC Boehme, F Bertolotti, J Avaro, M Aebli, ... ACS nano 18 (7), 5684-5697, 2024 | 10 | 2024 |
| Electronic properties and superior CO2 capture selectivity of metal nitride (XN) and phosphide (XP)(X= Al, Ga and In) sheets VK Yadav, SH Mir, JK Singh Applied Surface Science 527, 146445, 2020 | 10 | 2020 |
| Ab initio study of phase stability, lattice dynamics and thermodynamic properties of magnesium chalcogenides SH Mir, PC Jha, S Dabhi, PK Jha Materials Chemistry and Physics 175, 54-61, 2016 | 10 | 2016 |
| Unraveling the stacking effect and stability in nanocrystalline antimony through DFT SH Mir, VK Yadav, JK Singh Journal of Physics and Chemistry of Solids 136, 109156, 2020 | 8 | 2020 |
| Effect of polystyrene length for the extraction of Gd3+ and UO22+ ions using dicyclohexano crown ether (DCH18C6) with octanol and nitrobenzene: A molecular dynamics study P Sappidi, SH Mir, JK Singh Journal of Molecular Liquids 271, 166-174, 2018 | 8 | 2018 |
| Rationally Designed Semiconducting 2D Surface-Confined Metal–Organic Network V Mishra, SH Mir, JK Singh, TG Gopakumar ACS Applied Materials & Interfaces 12 (45), 51122-51132, 2020 | 7 | 2020 |
| Incorporation of Bimetallic Sulfide with Carbon Nitride for Advanced Na‐Ion Batteries JM Lee, R Bahadur, SH Mir, IC Bargoria, V Perumalsamy, AM Ruban, ... Small 20 (39), 2304587, 2024 | 6 | 2024 |
| A computational study of physical, electronic, thermal and transport properties of one-dimensional boron and boron nitride systems SH Mir Journal of Solid State Chemistry 297, 122037, 2021 | 6 | 2021 |
| Pressure-Driven Band Gap Narrowing in Rb2AgPdCl5: Toward the Shockley–Queisser Limit of Lead-free Double Perovskites SH Mir, S Chakraborty The Journal of Physical Chemistry C 127 (39), 19728-19734, 2023 | 5 | 2023 |
Jayant K. SinghChair Professor, Chemical Engineering, Indian Institute of TechnologyVerified email at iitk.ac.in