Research
...harnessing the power of Quantum Mechanics to investigate electronic structure and reactivity in Biomimetic Transition Metal Catalysis
Chemistry of Hydroxylase Enzymes (High-Valent Fe-Oxo)
We seek to investigate the correlation between the electronic structure and reactivity of high-valent iron-oxo intermediates in biology and synthetic chemistry through DFT and multiconfigurational ab initio calculations. One of our major focuses in this direction is to decipher the nature of the electron and proton transfer pathways.
Inorg. Chem. 2024, 63, 14468–14481 (Read)
Enzymatic and Synthetic Nitrene Transfer Chemistry (Metal-Nitrenoid)
We seek to develop an in-depth understanding of the electronic structure and reactivity of transition-metal-bound nitrene species that are implicated in the catalytic cycle of metalloporphyrin-based enzymes and synthetic catalysts. Our long-term goal is to design and develop novel synthetic catalysts for selective amination reactions
Inorg. Chem. 2023, 62, 5810–5821. (Read); JACS Au 2023, 2023, 3, 3494-3505 (Read); ChemCatChem 2024 (Read); JACS Au 2025
Chemistry of Nitrogenases and Homogeneous N2 Activation
Understanding the nitrogenase-mimicking reactivity exhibited by synthetic complexes is the primary goal of homogeneous N2 activation. We seek to develop strategies through high-level electronic structure calculations for N–N bond cleavage and protonation.
Chem. Eur. J. 2023, 29, e202301984. (Read); Dalton. Trans. 2023, 52, 12517-12525. (Read)
Hydroxylase Enzymes and Collagen Biochemistry
Our goal is to understand the detailed reaction mechanism of prolyl hydroxylation in the collagenous substrate by mammalian prolyl hydroxylase enzymes. Subsequently, we target to uncover the structural and electronic role of prolyl hydroxylation in the overall stability of the collagen triple helix and fibril macrostructure.
Homogeneous CO2 Reduction
Understanding the intermediates and electron/proton transfer processes in carbon monoxide dehydrogenases (CODH). Establishing thermodynamic correlation for predicting novel non-noble metal catalysts for homogeneous CO2 hydrogenation
Catalysts 2023, 13, 592. (Read)