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Prativa Behera

@prativabehera

Computational chemist at Institute of Chemical Technology investigating metal–ligand cooperativity in catalytic reactions.

India

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What I'm looking for

I'm interested in computational catalyst design and sustainable chemical transformations, including research involving density functional theory, reaction mechanisms, and transition-metal chemistry.

At Institute of Chemical Technology - Indian Oil Odisha Campus, I investigated how metal–ligand cooperativity shapes molecular coupling reactions catalyzed by 3d transition-metal complexes. My work used DFT to examine reaction mechanisms, catalytic cycles, and electronic structure.

I also studied COF-based hybrid transition-metal catalysts for H2 activation and CO2 reduction, including computational modeling for CO2 capture and conversion. My research has contributed to peer-reviewed publications on transition-metal catalysis and computational mechanistic studies.

Experience

Work history, roles, and key accomplishments

Doctoral Researcher

Institute of Chemical Technology - Indian Oil Odisha Campus

Jun 2022 - Sep 2026 (4 years 3 months)

Conducted DFT investigations of transition-metal-catalyzed molecular coupling reactions, focusing on metal-ligand cooperativity and catalytic reactivity. Performed geometry optimization, transition-state searches, frequency calculations, thermochemical analysis, and electronic structure analysis.

DFT Computational Chemistry Reaction Mechanisms Transition Metal Chemistry Electronic Structure Geometry Optimization Transition State Searches Thermochemistry Wavefunction Analysis Orca Gaussian XTB CREST Multiwfn

Junior Research Fellow

Institute of Chemical Technology - Indian Oil Odisha Campus

Aug 2021 - Jun 2022 (10 months)

Investigated COF-based hybrid transition-metal catalysts for H2 activation and CO2 reduction using density functional theory. Modeled COF systems for CO2 capture and conversion.