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 Dr. Akash Singh for successfully completeing his PhD and acquiring Postdoctoral position in University of Pennsylvania, USA.
- ThSim group congratulates Dr. Rinkle Juneja for acquiring Postdoctoral position in Oak Ridge National Laboratory, USA.
- ThSim group congratulates Sakshi Agarwal for aquiring Dr. Shyama Prasad Mukherjee (SPM) Fellowship.
- ThSim group congratulates Dr. Sonu Kumar for acquiring Postdoctoral position in Hokkaido University, Japan.
- ThSim group congratulates Dr. Avanish Mishra for acquiring Postdoctoral position in University of Connecticut, USA.
- ThSim congratulates Avanish Mishra for successfully completing his PhD.
- ThSim group congratulates Rinkle Juneja for getting best poster award at IUMRS-ICEM 2018