Al-decorated C24N24 fullerene: A robust single-atom catalyst for CO oxidation: Polyhedron 210, (2021).

Structural features and dielectric behavior of Al substituted Cu_0.7Ni_0.3Fe₂O₄ ferrites: Materials Chemistry and Physics 273, (2021).

Penta graphene: a superior anode material for Mg-ion batteries with high specific theoretical capacity: Ionics 27, (2021).

Electronic structure, optical and magnetic properties of double Perovskites La2MTiO6 (M = Co, Ni, Cu and Zn): Materials Chemistry and Physics 272, (2021).

First-principles investigation on electronic structure, magnetic states and optical properties of Mn-doped SnS2 monolayer via strain engineering 134, (2021).

Spin-orbit coupling effect on the optoelectronic and thermoelectric properties of the perovskites A₃SnO (A = Ca, Sr and Ba) 132, (2021).

Tuning the Properties of Novel Magnetic Oxide via Co–Bi Co-substitution Including Theoretical Background of Characterization Techniques: Journal of Superconductivity and Novel Magnetism 34, (2021).

Strain engineering of Janus ZrSSe and HfSSe monolayers and ZrSSe/HfSSe van der Waals heterostructure: 776 (2021).

Effect of strain on structural and electronic properties, and thermoelectric response of MXY (M=Zr, Hf and Pt; X/Y=S, Se) vdW heterostructures; A first principles study: Journal of Solid State Chemistry 299, (2021).

Structural, electrical and optical characterizations of yttrium doped aluminum nitride thin films before and after ions irradiation: Optical Materials 116, (2021).

Removal of nitrous and carbon mono oxide from flue gases by Si-coordinated nitrogen doped C60-fullerene: A DFT approach: Molecular Catalysis 50, (2021).

Selective adsorption of CO₂from gas mixture by P-decorated C₂₄N₂₄ fullerene assisted by an electric field: A DFT approach: Journal of Molecular Graphics and Modelling 103, (2021)

Silicon carbide and III-Nitrides nanosheets: Promising anodes for Mg-ion batteries: Materials Chemistry and Physics 257, (2021).

First principle study of band gap nature, spontaneous polarization, hyperfine field and electric field gradient of desirable multiferroic bismuth ferrite (BiFeO3): Journal of Physics and Chemistry of Solids 148, (2021).