We are Materials Theory and Simulation Group, and are broadly interested in:
- Quantum ab-initio theory for real materials
- Machine Learning and material database generation
- Topological phase of insulators and metals
- MXene: non van der Waal two-dimensional material
- Physics and chemistry of hydrogen interactions with materials
- Hydrogen generation and storage
- Mechanical, structural, electronic, and magnetic, properties of nanostructures including graphene, nanowires, nanotubes, and nanoclusters
- Theory of defects, impurities, doping and diffusion in bulk and reduced dimensional systems
- Thermal and electrical transport
- Quasiparticle and optical excitations
- ThSim group congratulates Sucheta Swetlana for receiving the best oral presentation award in EESTER2023, organized by SRM IST KTR and IITMadras (4-12 Jan 2023).
- ThSim group congratulates Manoj Dey for receiving the ACS Publication (Langmuir) best poster presentation award in IUMRS-ICA 2022, organized by IITJ and MRSI (19-23 Dec 2022).
- ThSim group congratulates Shibu Meher for receiving the Prime Minister’s Research Fellowship.
- ThSim group congratulates Arko Parui for receiving the best poster presentation award in ChemCatCon 2.0, organized by Heterogeneous Catalysis Group, IIT Gandhinagar (14-16 May, 2022).
- ThSim group congratulates Sakshi Agarwal for receiving the best oral presentation award in ChemCatCon 2.0, organized by Heterogeneous Catalysis Group, IIT Gandhinagar (14-16 May, 2022).
- ThSim group congratulates Dr. Ritesh Kumar for successfully defending his PhD thesis and acquiring a Postdoctoral position at
Pritzker School of Molecular Engineering, The University of Chicago, USA.
Postdoctoral position available at MRC, IISc, Bangalore (Adv. Date: Jan 01, 2023)