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Showkat H Mir
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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
1242020
Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction
SH Mir, S Chakraborty, PC Jha, J Wrn, H Soni, PK Jha, R Ahuja
Applied Physics Letters 109 (5), 2016
912016
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 Wrn, S Narayan, PC Jha, PK Jha, R Ahuja
Catalysis Science & Technology 7 (3), 687-692, 2017
562017
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
302019
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
282016
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
262021
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
212019
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
182019
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
102020
Exploring the electronic, charge transport and lattice dynamic properties of two-dimensional phosphorene
SH Mir
Physica B: Condensed Matter 572, 88-93, 2019
102019
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
92016
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
82018
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
72022
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
72020
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
62020
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
52021
First principles study of electronic, lattice dynamic, and thermal properties of single layer phosphorene
SH Mir, SB Pillai, NN Som, PC Jha, PK Jha
Advanced Materials Research 1141, 210-214, 2016
42016
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
32020
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
22023
Pressure Driven Optical Transitions in Columnar-Ordered Cs2AgPdCl5: Phase Transformation-Independent Piezochromism
SH Mir, S Chakraborty
The Journal of Physical Chemistry C 127 (30), 14805-14811, 2023
12023
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Articles 1–20