User:SMR 94/Shobhana Narasimhan

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 theoretical first principles without any empirical input (apart from atomic numbers and masses) 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 (that supports the gold nanoparticles) with an electron donor . A collaboration with the group of H-J Freund in Berlin indeed showed that 2D gold clusters on oxide substrate function as better catalysts
 * Mixing and Magnetism on surfaces - The theoretical calculations conducted by the group showed that alloying in a system is driven by magnetism as opposed to the generally believed reduction of surface stress
 * Gas storage - The group has collaborated with Ganapathy Ayappa 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

The group is also looking at spintronics to control properties such as magnetoresistance and exploring new aspects of magnetism at nanoscale such as spin spirals.

Teaching and Contribution to Women in Sciences
Narasimhan has a strong interest in innovative teaching methods and organized and participated in many interactive workshops in several countries such as China, Ethiopia, South Africa, Iran, USA and India. As part of the Quantum ESPRESSO group and the African School for Electronic Structure Methods and Applications (ASESMA), Narasimhan has taught solid state physics and density functional theory through workshops in Asia and Africa. She is keen on promoting participation of women in science. She was a member of Working Group for Women in Physics of IUPAP. As a member of the Standing Committee on Women in Science and National Task Force on Women in Science she has made recommendations on how government should change its policies to promote female participation in sciences. Some of these recommendations include having at least one woman member in every hiring, promotion and award committee, ensuring flexi-time for women and increasing days of maternity leave. She has also organized several Career Development Workshops since 2013 for Women in Physics at the International Centre for Theoretical Physics in Trieste, Italy and at the East African Institute for Fundamental Research in Kigali, Rwanda. As part of her paper titled, Leaving and Entering a Career in Physics, Narasimhan studied factors that cause women to leave physics and the effect of taking a break on their career. The possibility of a flexible career path and ways to retain female physicists were also discussed.

Technical Presentations

 * 1) Agents of Change: The Role of Catalysts in Modern World
 * 2) Using Descriptors to Design Novel Nanomaterials
 * 3) New Horizons in Physics
 * 4) Rational Design of Catalysts
 * 5) Effective ways to write research articles

Talks on Women in STEM

 * 1) Why it is (still) difficult to be a woman in science
 * 2) “No longer alone!”: Career Development Workshops for Women in Physics
 * 3) Indian Women in Stem

Publications
Shobhana Narasimhan publications as indexed on the group webpage.