Vipin Mishra, Showkat H. Mir, Jayant K. Singh, Thiruvancheril G. Gopakumar, "Rationally Designed Semiconducting 2D Surface-Confined Metal−Organic Network." ACS Appl. Mater. Interfaces 2020.

Showkat H. Mir, Vivek K. Yadav,  Jayant K. Singh, "Recent Advances in the Carrier Mobility of Two-Dimensional Materials: A Theoretical Perspective." ACS Omega, 5 (24), 14203–14211, 2020.

Vivek K. Yadav, Showkat H. Mir, Jayant K. Singh, "Electronic properties and superior CO2 capture selectivity of metal nitride (XN) and phosphide (XP)(X= Al, Ga and In) sheets." Applied Surface Science, 527, 146445, 2020.

Vivek K. Yadav, Showkat H. Mir, Vipin Mishra, TG Gopakumar, Jayant K. Singh, "A simple molecular design for tunable two-dimensional imine covalent organic frameworks for optoelectronic application." Physical Chemistry Chemical Physics 22 (37), 21360-21368, 2020.

Showkat H. Mir, Vivek K. Yadav,  Jayant K. Singh, "Unraveling the stacking effect and stability in nanocrystalline antimony through DFT." Journal of Physics and Chemistry of Solids 136, 109156, 2020.

Showkat H. Mir, "Exploring the electronic, charge transport and lattice dynamic properties of two-dimensional phosphorene." Physica B: Condensed Matter 572, 88-93, 2019.

Vivek K. Yadav, Showkat H. Mir, Jayant K. Singh, "A computational study of structural, electronic and carrier mobility of boron and phosphorus/nitrogen co-doped graphene." Physica B: Condensed Matter 571, 291-295, 2019.

Vivek K. Yadav, Showkat H. Mir, Jayant K. Singh, ”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.” ChemPhysChem, 20 (5), 687-694, 2019.

Showkat H. Mir, Vivek K. Yadav,  Jayant K. Singh, "Boron–Carbon–Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory." ACS omega 4 (2), 3732-3738, 2019.

Praveenkumar Sappidi, Showkat H. Mir and Jayant K.Singh, "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." Journal of Molecular Liquids, 271, 166, 2018.

Showkat H. Mir, Sudip Chakraborty, John Wärnå, Som Narayan, Prakash C. Jha, Prafulla K. Jha and Rajeev Ahuja “A Comparative Study of Hydrogen Evolution Reaction on WS2 and PtS2 pseudo-monolayer: Insight based on Density Functional Theory”, Catalysis Science & Technology 7, 687, 2017. 

Showkat H. Mir, Sudip Chakraborty, Prakash C. Jha, John Wärnå, Himadri Soni,Prafulla K. Jha, and Rajeev Ahuja. “Two-dimensional  boron: Lightest catalyst for hydrogen and oxygen evolution reaction”, Applied Physics Letters, 109, 053903, 2016.

Showkat H. Mir, Prakash C. Jha, M. S. Islam, Amitava Banerjee, Wei Luo, Shweta D. Dabhi, Prafulla K. Jha & R. Ahuja“Static and  Dynamical Properties of heavy actinide Monopnictides of Lutetium”, Scientific Reports, 6, 29309, 2016.

Showkat H. Mir, Prakash C.Jha, Shweta Dabhi, Prafulla K.Jha “Ab initio study of phase stability, lattice dynamics and thermodynamic properties of magnesium chalcogenides”, Materials Chemistry and Physics, 175, 54, 2016.

Showkat H. Mir, Sharad B. Pillai, Narayan N. Som, Prakash C. Jha, Prafulla K. Jha “First Principles Study of Electronic, Lattice Dynamic, and Thermal Properties of Single Layer Phosphorene”, Advanced Materials Research, 1141, 210-214, 2016.