Mainak Sadhukhan

PhD (IISER-Kolkata)

Assistant Professor, Department of Chemistry




  • PhD. (2013) IISER-Kolkata



Most of our life processes depend on the noncovalent interactions between several molecules. From proteins to nucleic acids, literally we are driven by mechanisms whose nuts and bolts are noncovalent interactions. I have particular interests to develop and consequently apply novel quantum mechanical methods to explain and predict the fate of noncovalent interactions. I employ both analytical as well as numerical methods to achieve this goal.

I am also very interested in time-dependent quantum mechanics of strong field-atoms/molecules interactions. We will be particularly pushing towards theoretical developments towards attosecond physics.

In next few years my lab will be investing significantly for developing methods for orbital-free density functional theory and relativistic density functional theory. Our goal will be centered around developing methodologies to finally achieve reaction dynamics through OFDFT.

  • Mainak Sadhukhan and Alexandre Tkatchenko, Physical Review Letters118,210402 (2017).

  • M. Sadhukhan and Frederick R. Manby, Physical Review B 94,115106 (2016).

  • M. Sadhukhan, Amlan K Roy, P. K. Panigrahi, and B. M. Deb, International Journal of Quantum Chemistry 116,377 (2016).

  • Assistant Professor, IIT-Kanpur : January, 2019-present

  • Postdoctoral researcher, University of Luxembourg : April, 2016-December, 2018

  • Newton International Fellow, University of Bristol : January, 2014-December,2015

  • Postdoctoral Research Associate, S. N. Bose National Centre for Basic Sciences: July, 2013-December, 2013

  • Ph.D., IISER-Kolkata : June, 2013

  • Quantum Chemistry

  • Basic Physical Chemistry

  • Near field microscopy

  • Numerical Methods


FB 424,
Department of Chemistry
IIT Kanpur,
Kanpur 208016

Office Phone: 0512-259-2062

Email: mainaks[AT]

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