About the Molecules to Materials Group

We have been developing computational models for studying various electronic properties at different length and time scales. We have developed formalism for computing charge carrier mobility and thermoelectric behavior for systems with any complexity by including all electron and lattice degrees of freedom and solving Boltzmann transport equations. We have studied various layered semiconductors for their applications as efficient anodes (and capacitors) in rechargeable Li/Na/Mg ion battery. We have identified efficient and stable catalysts for various water splitting reactions. We also have studied small molecule activation by finding complete reaction routes using frustrated Lewis pairs. In the field of electron transport, we have developed Landauer-Buttiker self-consistent approach and a many-body formalism involving master equation approach. Using these methods, we have pioneered studies on molecular electronics materials for molecular memory devices, switching devices, photon assisted coherent amplification and destruction of tunneling.


JNCASR Theoretical Sciences Unit

Last updated: 2nd Feb 2014