Publish Date: June 5, 2023, 11:12 pm
Title of the talk: Rational Design of Novel Nanomaterials
Venue: LHC 108
Time: 3:30 pm - 4:30 pm
Prof. Shobhana Narasimhan
Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research in Bangalore, India
Abstract: Through much of history, our search for novel materials has been achieved through
either accidental discoveries or a process of trial and error. Today, we have the ability
to instead carry out a program of rational design, thanks to the ability to calculate the
properties of materials extremely accurately using first principles quantum mechanical
density functional theory. After a brief introduction to the field, I will give examples from
work in our group on surface alloys, nanocatalysts, the diffusion and sintering of supported
nanoparticles, and molecular rotors.
About Prof. Shobhana Narasimhan:
Prof. Narasimahan is a Professor at Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research in Bangalore, India. Her main area of interest is computational nanoscience using quantum mechanical density functional theory. Her research examines how the lowering of dimensionality and reduction of size affect material properties. She has made significant contributions to the field of computational design of 2-D metal nano-catalysts, surface alloys and nano-materials for gas storage. She is a Fellow of the Indian Academy of Sciences. Prof. Narasimahan 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 JNCASR as a faculty member in 1996. She was formerly Chair of the Theoretical Sciences Unit and Dean of Academic Affairs at JNCASR. She was named a Fellow of the American Physical Society in 2022 for her significant contributions in promoting diversity and combating discrimination in the physics community for women in Physics.