Identifying an effective extra-framework cation for selective adsorption of CO2 from CO2/H2 gas mixture through dispersion corrected DFT calculations.

Designing of suitable 2D materials for sensing and remediation of toxic compounds using DFT based calculations employing electronic contributions from material as well as compound.

Correlating the structure-stability-reactivity patterns in atomic clusters: A step closer to bottom up design approach of new catalytic nano-clusters

Transition metal free catalyst : Boron Quantum dots decorated graphytic carbon nitride for conversion of nitrogen to ammonia.

In-silico design of green corrosion inhibitors for Cu, Fe, Ni surfaces.

Mimicking Characteristics of Cast Iron for Enhanced Electrocatalytic Dehydrogenation of Methane by embedding impurities ( C, Al, Si) in Fe surfaces.

Transition Metal embedded TiB2 monolayer for enhanced HER.

Designing of cluster based materials for Ammonia Storage.