Nisanth N. Nair

Nisanth N. Nair is Professor of Chemistry at the Indian Institute of Technology Kanpur (IITK), India, holding the position since 2018. He obtained his PhD from the Universität Hannover, Germany (2004) after completing his MSc in Chemistry at IIT Madras (2001). His research group pioneers advanced computational-chemistry methods to address grand-challenge problems in energy, healthcare and materials science.

Education

• PhD (2004), Universität Hannover, Germany
• MSc (2001), Chemistry, Indian Institute of Technology Madras

Research Interests

Professor Nair’s work is organized around five tightly linked thrusts:

1. Method development: massively parallel QM/MM algorithms, polarizable force-fields, metadynamics and hybrid functionals for large-scale catalytic systems.
2. Energy catalysis: computational design of Rh/Al₂O₃ and Rh/TaON catalysts for efficient water-splitting and H₂ production.
3. Healthcare: molecular mechanisms behind antibiotic resistance in NDM-1 and Class-C β-lactamase enzymes, guiding de-novo inhibitor discovery.
4. Aerospace materials: multi-scale modelling of thermo-oxidative degradation of high-temperature polymers in collaboration with Boeing.
5. Heterogeneous catalysis: olefin hydrogenation on Rh/Y-zeolite and single-atom catalysis phenomena.

Publications Trend

His recent articles (2011–2013) highlight an integrative approach combining rigorous electronic-structure calculations with micro-kinetic modelling to unravel complex catalytic cycles, antibiotic-resistance pathways and support-effects in single-atom catalysts.

Honours & Awards

• P. K. Kelkar Young Faculty Research Fellow, IIT Kanpur (2012–2015)
• Young Associate, Indian Academy of Sciences, Bangalore (2012–2015)
• Young Scientist Medal, Indian National Science Academy, New Delhi (2013)

Contact & Resources

Office: SL 302, Department of Chemistry, IIT Kanpur, Kanpur 208016, India
Phone: +91 512 259 6311
Email: nnair@iitk.ac.in
Web: http://home.iitk.ac.in/~nnair