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Mithun C. Madhusudhanan

Graduate Student

2022-

MCM254@pitt.edu

https://scholar.google.com/citations?user=Y6YVZqoAAAAJ

Integrated BS-MS, IISER Thiruvananthapuram, India (2016-2021)
Project Assistant, IISER Thiruvananthapuram, India (2021-2022)

Mithun’s research probes conformational flexibility in homogeneous catalysis using molecular dynamics and enhanced sampling to uncover mechanisms and predict selectivity.

Mithun C. Madhusudhanan

My research focuses on using cutting-edge computational tools—including density functional theory (DFT), QM/MM methods, classical and ab initio molecular dynamics simulations, and enhanced sampling techniques—to probe and understand the role of conformational dynamics in asymmetric catalysis in homogeneous media. A central goal of my work is to elucidate the role of dynamics in chiral dirhodium catalysis and to develop dynamics-informed enantioinduction models for C–H insertion and cyclopropanation reactions. In addition, I employ dynamical approaches to quantify the lifetimes of key reaction intermediates and assess their influence on reactivity and selectivity.


In addition, I employ DFT-based approaches to uncover detailed reaction mechanisms in transition-metal catalysis and to dissect the roles of steric effects and noncovalent interactions in governing stereoselectivity. Previously, I have also worked on the computational design of battery electrolytes and on the theoretical exploration of novel noncovalent interactions and their impact on crystal packing.

Awards
Press Coverage

Publications in the Liu Group

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