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 Rinkle Juneja for getting best poster award at IUMRS-ICEM 2018
  • ThSim group congratulates Rafia Ahmad for successfully completeing her PhD and acquiring Postdoctoral position in KAUST, Saudi Arabia.
  • ThSim group congratulates Deya Das for acquiring Postdoctoral position in University of Connecticut, USA.
  • ThSim group congratulates Dr. Atanu Samanta and Dr. Babu Ram Sharma for acquiring Postdoctoral position in Bar-Ilan University, Isreal, and KIST, Korea respectively.
  • ThSim group congratulates Avanish Mishra for getting best poster award “Kawazoe Award” at ACCMS TM 2016.
Close Menu