Dr. Manjusha Padole

Dr. Manjusha Padole

Dr. Manjusha’s research lies at the intersection of computational chemistry, catalysis, and reaction kinetics. Her work examines structure–property relationships in ceria and carbonaceous materials and applies computational approaches to the design and evaluation of catalytic systems. She has investigated mechanistic pathways for HCN-mediated NO_x reduction by integrating quantum-chemical calculations with kinetic modeling.

Her research spans the hydrodeoxygenation of biomass-derived phenolic compounds, doped oxide catalysts for pharmaceutical reactions, and experimental and theoretical studies of polymerization-grade ethylene synthesis. She has also investigated heterogeneous catalysts for C–C cross-coupling and selective acetylene hydrogenation.

Using density functional theory (DFT) and ab initio methods, Dr. Manjusha analyzes electronic structure, molecular geometries, reaction energetics, and rate constants. Her computational toolkit includes Quantum ESPRESSO, Gaussian 09/16, and Multiwfn for electronic-structure calculations, as well as Chemcraft, Avogadro, Chemdraw and Jmol for molecular visualization and the examination of reaction intermediates and transition states.

• Computational chemistry, catalysis and reaction kinetics
• Structure–property relationships in ceria and carbonaceous materials
• HCN-mediated NO_x reduction: quantum-chemical calculations with kinetic modeling
• Hydrodeoxygenation of biomass-derived phenolic compounds
• Doped oxide catalysts for pharmaceutical reactions
• Polymerization-grade ethylene synthesis
• Heterogeneous catalysts for C–C cross-coupling and selective acetylene hydrogenation

• Electronic-structure calculations: Quantum ESPRESSO, Gaussian 09/16, Multiwfn
• Molecular visualization: Chemcraft, Avogadro, Chemdraw, Jmol
• Methods: Density functional theory (DFT) and ab initio methods