1.     Understanding Chemical Bonding:  Focus on deciphering electronic structure, frontier orbitals, and reactivity descriptors. Helps tune materials properties via perturbations in electron distributions, charge density, and bonding topology.

Key Publications:

·       Nature of Interactions between Epoxides in Graphene Oxide (J. Phys. Chem. C, 2020)

·       Alternatives for Epoxides in Graphene Oxide (JCIM, 2024)

·       Topological Impact of Delocalization in Partially Oxidized Graphene (ACS Omega, 2023)

·       Deciphering Bonding in Metavalent Materials (J. Phys. Chem. C, 2025)

·       Topological Influence of Sextets in Graphene Oxide (under review)

2.     Semiconductors & Advanced Quantum Materials: Focus on electronic topology, bandgap engineering, and delocalization effects.

Key Publications:

·       Modulating UV transparency and plasmonic behavior in Mg0.5Zn0.5O: A DFT analysis of structural, electronic, and thermodynamic optimization (MSE B, 2025)

·       Nanoporous Cyanuric Acid Nanosheets for Semiconductor Applications (CPL, 2023)

·       Topological Impact of Delocalization in Partially Oxidized Graphene (ACS Omega, 2023)

3.     Energy Storage & Battery Materials: Investigating ion transport, metal deposition, defect engineering, and stability under high current densities.

Key Publications:

·       Adenine-Directed Zn(100) Growth for Zinc Batteries (Small, 2025)

·       Pd insertion in g-C₃N₄ for energy storage (MSE B, 2024)

4.     Catalysis & Reaction Mechanisms:

A. Electrocatalysis (OER/HER/CO₂RR/Photocatalysis):- Tuning catalyst active sites by modifying electronic structure and metal–ligand interactions.

Key Publications:

·       Cu-doped TiO₂ Nanofibers for Hydrogen Generation (Adv. Sustain. Syst., 2025)

·       Co-P/Mo Heterostructure for OER/HER (ChemNanoMat, 2024)

·       3D-h-ZCO/NF for OER & CO₂ Reduction (Mater. Today Chem., 2025)

B. Homogeneous & Organometallic Catalysis:- Explores precise metal–ligand interactions to activate bonds and drive efficient, selective chemical transformations, guided by mechanistic insights from advanced computational studies.

Key Publications:

·       Pd(II)-Mediated Si–H Activation (Inorganic Chem., 2025)

5.     Perovskites, Metal Oxides & Solid-State Materials: Studying defect chemistry, bandgap, charge mobility, catalytic sites.

Key Publications:

·       Sr–Fe Doped Neodymium Cobaltite for SOFCs (Small, 2025)

·       ZnO/SnO₂ for gas sensing (Ceram. Int., 2022)

6.     Biomolecules, Drug Candidates & Docking Studies: Combining DFT, reactivity analysis, molecular docking, and NCI for drug–target interactions.

Key Publications:

·       Anticancer Activity of Medicinal Plant Extracts (Pharmaceuticals, 2025)

·       Chlorinated tetrahydroisoquinoline docking (Results Phys., 2025)

·       Benign anticorrosive molecules with anticancer activity (JML, 2024)

7.     Corrosion Inhibition & Molecular Adsorption Studies: Mechanistic exploration of inhibitor–metal interactions using adsorption energies, Fukui analysis, DOS/NBO.

Key Publications:

·       Pyrazole Schiff Bases as Corrosion Inhibitors (JTICE, 2026)

·       PVPOxime/TiO₂–Nucleobase Systems (JIOPM, 2023)

·       Oxadiazole-Pyridine Hybrids as Inhibitors (Environ. Res., 2023)

·       Chromone–Thiazole Hybrid Corrosion Studies (JML, 2024)

8.     Covalent Organic Frameworks (COFs) and Metal–Organic Frameworks (MOFs): COFs and MOFs offer highly tunable porous architectures ideal for catalysis, energy storage, gas separation, and optoelectronic applications. My research focuses on understanding their structural stability, electronic communication, and active-site chemistry using DFT. By probing metal–ligand interactions, charge transport pathways, and defect-driven reactivity, we help design next-generation frameworks for photocatalysis, CO₂ reduction, hydrogen generation, and advanced energy materials.

Key Publications:

·       Dimolybdenum Paddlewheel Embedded COF for H₂O₂ Photogeneration (Small, 2025)

·       Cobalt-Incorporated COF for Supercapacitors (J. Alloys Compd., 2024)

·       Cobalt-Doped Pyridine COF for CO₂ Reduction (Microporous Mesoporous Mater., 2024)

9.     High Entropy Alloys (HEAs): HEAs are advanced materials composed of multiple principal elements in high concentrations to create new materials. Unlike conventional alloys, their high configurational entropy stabilizes simple solid-solution phases with excellent strength, corrosion resistance, and wear resistance. In biomedical applications, HEAs such as Ti-Zr-Nb-Ta systems show promising biocompatibility, low elastic modulus, and good osseointegration, making them suitable for orthopedic and dental implants with improved mechanical reliability and reduced stress shielding.

Key Publications:

·       Adsorption-induced surface potential shifts governing electrochemical passivation on the Zr50–Ti40–Nb5–Ta5 (1 0 0) surface in chloride-containing physiological media (Appl. Surf. Sci., 2026)

·       zirconium-rich multicomponent alloy design for the stress shielding effect in biomedical applications (Mater. Chem. Phys., 2025)