Research

Reaction Mechanism from the Perspective of Conceptual Density Functional Theory (CDFT) and ab-initio Molecular Dynamics

Gas Uptake Capacity of Metal Organic Framework, Metal Clusters etc.

Molecular Clusters (Stability, Reactivity and Aromaticity).

Chemical Reactivity & Toxicity.

Quantitative Structure Activity Relationship (QSAR).

Superatom; Single Molecular Magnet

Superalkali, Superhalogen Cluster

Zintl Clusters

Frustrated Lewis Pair

Small molecule activation