Research Area

Computational Quantum Chemistry, Transition Metal Catalysis

• Electronic-Structure Understanding of Small-Molecule (N2, O2, H2O) Activation Catalysis
• Mechanistic Understanding of Enzyme Catalysis
• Mechanistic Understanding of Photocatalytic Reactions
• Atomic-Level Understanding of Biological Systems

Research Interests

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.

Representative Publications

• M. Bera, K. Keshari, A. Bhardwaj, G. Gupta, B. Mondal*, and S. Paria*, "Electrocatalytic Water Oxidation Activity of Molecular Copper Complexes: Effect of Redox-Active Ligands", Inorg. Chem., 2022, 61, 7, 3152.
• Chang, H-C.; Mondal, B.; Fang, H.; Neese, F.; Bill, E.; Ye, S., "EPR Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes", J. Am. Chem. Soc., 2019, 141, 2421-2434.
• Mondal, B.; Bill, E.; Neese, F.; Ye, S., "Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the Reactivity", J. Am. Chem. Soc., 2018, 140, 9531−9544.
• Kupper, C.; Mondal, B.; Serrano-Plana, J.; Klawitter, I.; Neese, F.; Costas, M.; Ye, S.; Meyer, F., "Non-Classical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways", J. Am. Chem. Soc., 2017, 139, 8939−8949.
• Mondal, B.; Neese, F.; Ye, S., "Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps", Inorg. Chem., 2016, 55, 5438-5444.