BITS Pilani

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Computational Materials Design and Simulation (CMDS)

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CMDS's Research Interest

Research Interest

  • Hydrogen storage in nanoporous material 
  • Material Design for Organic (opto)Electronics Devices, e.g., OECT, OLED, OFET, OPV, Sensors
  • Electrochemical Switching of organic mixed ion-electron conductors (OMIEC)
  • Electronic Structure Calculations and Optical Absorption Study
  • Morphology Study of Active layers made of conducting polymers and nanomaterials
  • Gas Adsorption and Separation using nanomaterials
  • Simulation Techniques: DFT, MD, GCMC

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