Catalysis provides the ultimate solution to challenging chemical transformations both in synthetic chemistry (homogeneous/heterogeneous molecular catalysis) and in biology (enzyme catalysis). However, understanding the underlying mechanism and associated electron transfer pathways is often difficult and, thereby, hinders the rational design and development of new systems. Computational methods hold great promises to deliver practical strategies to enable efficient design processes.
Our research focuses on the application of quantum chemical as well as molecular dynamics methods to understand the electronic structure-reactivity correlation aspect of a wide range of catalytic processes. The quantum mechanical (QM) methods, such as density functional theory (DFT), local coupled-cluster methods (DLPNO-CCSD(T)), multiconfigurational SCF (CASSCF), perturbation theory (CASPT2, NEVPT2) are frequently used in our research. In addition, hybrid QM/molecular mechanics (QM/MM) method and Born-Oppenheimer MD (BOMD) are also used in specific cases.
Based on a detailed electronic-level understanding of the molecular reactivity obtained through theoretical calculations, we target in silico design of novel catalytic systems. We also seek to join hands with experimental chemists to develop the rationally designed catalysts.
3d Transition Metal Catalysis
Rational design of 3d transition metal catalysts for C–H activation and CO2 reduction with special attention to the catalytic role of redox-active ligands.
Mechanism, electron transfer, and product-selectivity of Fe, Co, Ni-containing metalloenzymes.
Design of biomimetic metal-organic framework (MOF) nodes for small molecule activation.
Understanding the electronic-structure origin of spectroscopic signatures (EPR, MCD, Mössbauer) of catalysts/reaction intermediates.