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Dr. Nisanth N. Nair 
Professor  
Higher Administrative Grade (HAG)  
Department of Chemistry

and

Dean of Digital Infrastructure and Automation 
Indian Institute of Technology Kanpur
Kanpur 20816, India

Office: Southern Lab 302, IIT Kanpur
and
Room 105, Computer Centre, IIT Kanpur
Tel:  +91 512 259 6311/7252 (office)

Email: nnair[at]iitk.ac.in
          (Change [at] by @)

Research: Computational Chemistry

Our research focusses on the development of ab initio molecular dynamics techniques and their applications in studying chemical reactions in solution, enzymes, and various solid catalysts. We work on the development of new methods for free energy calculations, novel hybrid quantum mechanics/molecular mechanics methods, and developing accurate transferable all-atom force fields. Our interest is also on the understanding of the mechanism of antibiotic resistance due to β-Lactamase, predicting mechanism and kinetics of catalytic reactions involving zeolites, and design of new polyimides. More on my research.

For the updated list of publications see Google Scholar or ORCID:
Google Scholar ORCID




Recent Publications:


Last updated on Aug 30 (2025) by Nisanth N. Nair