ThSim group congratulates Dr. Arpan Chakraborty on successfully defending his doctoral thesis on August 17,...
Materials Theory and Simulation Group
Materials Research Center
Indian Institute of Science, Bangalore
PROF. ABHISHEK K. SINGH
GROUP LEADER
Materials Theory and Simulation Lab, MRC, IISc Email: abhishek@iisc.ac.in
At ThSim, we dabble in all
- Quantum ab-initio theory for real materials
- Machine Learning and material database generation
- MXene: non van-der Waals two-dimensional material
- Machine learning and image processing for structural materials
- Computational Catalyst Material Design for applications in clean energy
- Topological phase of insulators and metals
- Theory of defects, impurities, doping and diffusion in bulk and reduced dimensional systems
- Thermal and electrical transport
- Quasiparticle and optical excitations
- Mechanical, structural, electronic, and magnetic, properties of nanostructures including graphene, nanowires, nanotubes, and nanoclusters
In the News
Highlights
Latest from MRC ThSim
Dr. Subhendu Mishra joins Rice University as a Postdoctoral Fellow
ThSim group congratulates Dr. Subhendu Mishra on joining Yakobson research group, Department of Materials Science...
Poster Commendation Award to Shibu at Psi-K 2025
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Dr. Ashutosh Srivastava defends his doctoral thesis
ThSim group congratulates Dr. Ashutosh Srivastava on successfully defending his doctoral thesis on December 19,...
Dr. Arko Parui joins Rice University as a Postdoctoral Fellow
ThSim group congratulates Mr. Arko Parui on joining Yakobson research group, Department of Materials Science...
PMRF Recipient Soumen Midya
ThSim group congratulates Mr. Soumen Midya for receiving the prestigious Prime Minister’s Research Fellowship.