Shobhana Narasimhan
Shobhana Narasimhan is an Indian academic who is Professor of Theoretical Sciences at the Jawaharlal Nehru Centre for Advanced Scientific Research in Bangalore, India. Her main area of interest is computational nanoscience. Her research examines how the lowering of dimensionality and reduction of size affect material properties. She is an International Honorary Member of the American Academy of Arts and Sciences, and a Fellow of the Indian Academy of Sciences the National Academy of Sciences, India and the American Physical Society.
Education and career
Narasimhan earned her B.Sc. in Physics from St. Xavier's College, Mumbai in 1983 and her M.Sc. in Physics from IIT Bombay in 1985. She received her Ph.D. in Theoretical Physics from Harvard University in 1991 where she was advised by David Vanderbilt. Subsequently, she did her postdoctoral work at Brookhaven National Laboratory, USA and at Fritz-Haber-Institut of the Max Planck Society in Berlin, Germany. She joined the Theoretical Sciences Unit of Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, India as a faculty member in 1996.She was formerly Chair of the Theoretical Sciences Unit and Dean of Academic Affairs at JNCASR.
Research Interests
Shobhana Narasimhan's group primarily focuses on exploring the novel physics and chemistry of materials at nanoscale. The group uses this nanoscale understanding to design materials with novel functionalities by using quantum mechanical density functional theory. The group uses first principles calculations without any empirical input to derive information about the material structure and its functional properties. While the nature of research of highly fundamental, the results have been applied to developing nanocatalysts for clean energy and designing magnetic materials for data storage. The research falls under the category of computational nanotechnology in the field of condensed matter physics. The group is currently aiming to develop microscopic descriptors that can be correlated with the macroscopic properties of the material as an alternative to performing density functional theory calculations or conducting empirical studies and supplement these descriptors by using machine learning approaches.Some sub-topics of interest include:
- Rational design of catalysts - The group has conducted theoretical studies in collaboration with Stefano de Gironcoli from SISSA, Triesteto to show that the morphology of gold nanoparticles switches from 3D shapes to 2D ones upon doping the oxide substrate with an electron donor. Subsequent work in the group of H-J Freund in Berlin verified this prediction about a change in the morphology of gold nanoparticles deposited on doped oxide supports
- Mixing and Magnetism on surfaces - The theoretical calculations conducted by the group showed that surface alloying of bulk-immiscible constituents can be driven by magnetism as opposed to the generally believed reduction of surface stress
- Gas storage - The group has collaborated with at the Indian Institute of Science and BPCL to study hydrogen storage for future energy applications. Ab initio density functional calculations on different graphene-based systems are used to assess and formulate strategies for enhancing the adsorptive capacity of carbon