Hosted by: Qin Wu

The use and development of novel materials are considered to be sufficiently important indicators of progress that labels such as the "Stone Age", "Bronze Age" and "Iron Age" are used to indicate progress in human development. However, through much of history, novel materials have been discovered either by accident or through a process of trial and error. Worldwide, efforts are now underway to replace this by a program of rational materials design. In this endeavor, considerable time and effort can be saved by developing "descriptors" that, though possibly approximate, are quick to compute. Using descriptors, one can rapidly identify candidate materials that are likely to possess a target property, saving time when compared to experiments or first principles calculations. I will briefly review the field, and present work in my group on formulating descriptors for the structure of self assembled monolayers, for catalytic activity, and for charge transfer. Shobhana Narasimhan is a theoretical physicist working in the area of computational nanoscience. Her group uses the techniques of quantum mechanical density functional theory to design novel nanomaterials. Shobhana grew up in Bombay, India, where she went to school and college. After obtaining a PhD in physics at Harvard University, she was a postdoc at Brookhaven National Laboratory and the Fritz Haber Institute, Berlin, Germany. Since 1996 she has been on the faculty of the Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, India, where she has also been Chair of the Theoretical Sciences Unit and Dean of Academic Affairs. She has an active interest in women in science: she has conducted several workshops for women in physics, was a member of the Working Group on Women in Physics of IUPAP, and is currently a member of the Standing Committee on Women in Science of the Government of India. She has also taught physics in many developing coun