Group Leader

Prof. Abhishek K. Singh

Associate Professor,

Materials Theory and Simulation Lab
Materials Research Centre,
Indian Institute of Science Bangalore, 560012

What's new

aNANt: A functional Materials


Hosting more than 23,000 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 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


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