Materials Theory and Simulation Group
aNANt: A functional Materials Database
Group Leader
Prof. Abhishek K. Singh
Professor,
Materials Theory and Simulation Lab
Materials Research Centre,
Indian Institute of Science Bangalore, 560012
Email: abhishek@iisc.ac.in
What's new
Hosting more than 23800 MXenes
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
Recent news
- 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. - ThSim group congratulates Dr. Ranjan Kumar Barik for successfully completing his PhD and acquiring a Postdoctoral position at
Department of Physics, University of South Florida, USA. - ThSim group congratulates Dr. Madhubanti Mukherjee for successfully completing her PhD and acquiring a Postdoctoral position at School of Materials Science and Engineering at Georgia Tech, USA.
- ThSim group congratulates Dr. Rinkle Juneja for getting Best Thesis Performance Sudborough Medal (2019-2020).
- ThSim group congratulates Dr. Akash Singh for successfully completing 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.