As a computational chemist with specialized knowledge in chemical bonding and Molecular Orbital Theory, my research focuses on identifying technologically relevant areas and gaining a deep understanding of their structure, bonding, and reactivity. My investigation aims to uncover underlying mechanisms and allow for fine-tuning of systems through appropriate perturbations in the frontier energy levels of molecules and materials. By optimizing these aspects, we can significantly enhance their efficiency in areas like catalysis and energy storage devices. My work primarily employs state-of-the-art density functional theory (DFT) techniques for static and dynamic systems to understand the chemical bonding of molecules and materials, predict properties, and elucidate reaction mechanisms.
As a computational chemist with specialized knowledge in chemical bonding and Molecular Orbital Theory, my research focuses on identifying technologically relevant areas and gaining a deep understanding of their structure, bonding, and reactivity. My investigation aims to uncover underlying mechanisms and allow for fine-tuning of systems through appropriate perturbations in the frontier energy levels of molecules and materials. By optimizing these aspects, we can significantly enhance their efficiency in areas like catalysis and energy storage devices. My work primarily employs state-of-the-art density functional theory (DFT) techniques for static and dynamic systems to understand the chemical bonding of molecules and materials, predict properties, and elucidate reaction mechanisms.
- 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.
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Key Publications:
- Semiconductors & Advanced Quantum Materials: Focus on electronic topology, bandgap engineering, and delocalization effects.
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Key Publications:
Modulating UV transparency and plasmonic behavior in Mg0.5Zn0.5O: A DFT analysis of structural, electronic, and thermodynamic optimization (MSE B, 2025)
Modulating UV transparency and plasmonic behavior in Mg0.5Zn0.5O: A DFT analysis of structural, electronic, and thermodynamic optimization (MSE B, 2025)
- Energy Storage & Battery Materials: Investigating ion transport, metal deposition, defect engineering, and stability under high current densities.
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Key Publications:
- Catalysis & Reaction Mechanisms:
A. Electrocatalysis (OER/HER/CO₂RR/Photocatalysis):- Tuning catalyst active sites by modifying electronic structure and metal–ligand interactions.
A. Electrocatalysis (OER/HER/CO₂RR/Photocatalysis):- Tuning catalyst active sites by modifying electronic structure and metal–ligand interactions.
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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.
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.
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- Perovskites, Metal Oxides & Solid-State Materials: Studying defect chemistry, bandgap, charge mobility, catalytic sites.
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- Biomolecules, Drug Candidates & Docking Studies: Combining DFT, reactivity analysis, molecular docking, and NCI for drug–target interactions.
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- Corrosion Inhibition & Molecular Adsorption Studies: Mechanistic exploration of inhibitor–metal interactions using adsorption energies, Fukui analysis, DOS/NBO.
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- 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.
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Key Publications: