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.
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:
Key Publications:
Semiconductors & Advanced Quantum Materials: Focus on electronic topology, bandgap engineering, and delocalization effects.
Semiconductors & Advanced Quantum Materials: Focus on electronic topology, bandgap engineering, and delocalization effects.
Key Publications:
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.
Energy Storage & Battery Materials: Investigating ion transport, metal deposition, defect engineering, and stability under high current densities.
Key Publications:
Key Publications:
Catalysis & Reaction Mechanisms:
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.
Key Publications:
Key Publications:
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.
Key Publications:
Key Publications:
Perovskites, Metal Oxides & Solid-State Materials: Studying defect chemistry, bandgap, charge mobility, catalytic sites.
Perovskites, Metal Oxides & Solid-State Materials: Studying defect chemistry, bandgap, charge mobility, catalytic sites.
Key Publications:
Key Publications:
Biomolecules, Drug Candidates & Docking Studies: Combining DFT, reactivity analysis, molecular docking, and NCI for drug–target interactions.
Biomolecules, Drug Candidates & Docking Studies: Combining DFT, reactivity analysis, molecular docking, and NCI for drug–target interactions.
Key Publications:
Key Publications:
Corrosion Inhibition & Molecular Adsorption Studies: Mechanistic exploration of inhibitor–metal interactions using adsorption energies, Fukui analysis, DOS/NBO.
Corrosion Inhibition & Molecular Adsorption Studies: Mechanistic exploration of inhibitor–metal interactions using adsorption energies, Fukui analysis, DOS/NBO.
Key Publications:
Key Publications:
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.
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:
Key Publications:
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.
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:
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)
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)
zirconium-rich multicomponent alloy design for the stress shielding effect in biomedical applications (Mater. Chem. Phys., 2025)