Who are we?

Our research focuses on problems in material science from the perspective of computational theory. Using atomistic simulations as tools we study the variety of physical and chemical phenomena occurring in materials with an aim to understand their origin and their characteristics. Topics featuring in our research include renewable materials for energy storage ​and conversion, chemical and physical phenomena at the nanoscale, electronic and structural phase transitions , surface and interface electronic structure, and excited state dynamics in semiconductors and photochemical systems.


November 23, 2021 : Satyajit Mandal successfully defends his Ph.D. thesis titled
Theoretical investigation of excited state phenomena in photoprotection and self-repair of DNA. Congratulations Satyajit!

September 10, 2021 : Manish Kumar successfully defends his Ph.D. thesis titled First-principles Study of
Methane-conversion and Water-oxidation by Earth-abundant Transition Metal-Based Catalysts
. Congratulations Manish!

September 7, 2021 : Dr. Kamalakannan joins our group as a post-doctoral scholar. Welcome to AITG!

March 16, 2021 : Our work on pressure induced solid state polymerization of acrylamide
is now published in Phys. Chem. Chem. Phys. Congratulations to Sayan, Rashid and all the co-authors.
A big thanks to our collaborators from B.A.R.C.!

January 21, 2021 : Our collaborative study on the dynamics of anthracene excimer formation under confinement
is now published in J. Am. Chem. Soc. Congratulations to Shubhojit and all the authors.
A big thanks to our collaborators from U. Miami and IIT Kanpur!

October 15, 2020 : Our first work in collaboration with Saraogi Lab @ IISER Bhopal gets
accepted in Chemical Communucations. Congratulations Jo!

October 14, 2020 : Positions available in NSM sponsored project : Junior Research Fellow

August 8, 2020 : Rashid Rafeek joins AITG to start his PhD work. Welcome to AITG Rashid!

July 17, 2020 : Ashok Singh joins AITG to start his PhD work. Welcome to AITG Ashok!

Available Positions

  • Project JRF position immediately available

Interested to join us?

Learn more about our research and contact us through email.