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 7, 2023 : Deepti successfully defends her thesis! Congratulations Deepti and all the best ahead!
August 10, 2023 : Our discovery of size and composition dependent plasmons in TMDC nanoflakes is now published in J. Phys. Chem. C . Congratulations to all authors.
June 8, 2023 : Our work on pressure-induced orientational transitions in MAPbBr3 is now published in J. Phys. Chem. Lett . Congratulations to all authors.
May 19, 2023 : Sayan successfully defends his thesis! Congratulations Sayan and all the best ahead!
November 28, 2022 : Sayan's work on temperature induced transitions in MAPbBr3 is now published in Chem. Mater.. Congratulations to Sayan and all the authors.
September 9, 2022 : Satyajit's first paper dealing with sensitivity of excited state lifetimes of adenine to tautomerism is now published in J. Phys. Chem B. Congratulations to Satyajit.
May 2, 2022 : Our work on water oxidation by Fe-doped NiOOH monolayers is now published in ChemPhysChem Congratulations to Manish and all the co-authors. A big thanks to our collaborator Dr. Simone Piccinin from CNR-IOM!
April 26, 2022 : Our work on C-H activation by iron carbide clusters is now published in Phys. Chem. Chem. Phys. Congratulations to Manish and all the co-authors. A big thanks to our collaborators from Shell Bengaluru!
April 1, 2022 : AITG announces 1 opening under Chanakya Doctoral Fellowship for a bright and motivated graduate student to work on "Ab initio real-time simulations of light matter interactions in quantum materials".
February 11, 2022 : Dr. Indranil Mal joins our group as a post-doctoral scholar. Welcome to the AITG!
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!
Learn more about our research and contact us through email.