Shobhana Narasimhan: Difference between revisions

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 [[Density functional theory|quantum mechanical density functional theory]].<ref>{{Cite web|title=Shobhana Narasimhan - Research|url=http://old.jncasr.ac.in/shobhana/index.php?menu_id=3&user_id=31&page_id=466|access-date=2021-08-22|website=old.jncasr.ac.in}}</ref> 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<ref>{{Cite web|title=Computational nanotechnology - Latest research and news {{!}} Nature|url=https://www.nature.com/subjects/computational-nanotechnology|access-date=2021-09-12|website=www.nature.com}}</ref> in the field of [[condensed matter physics]]. The group is currently aiming to develop microscopic descriptors<ref>{{Cite journal|last1=Zalake|first1=Pratap|last2=Ghosh|first2=Sukanya|last3=Narasimhan|first3=Shobhana|last4=Thomas|first4=K. George|date=2017-09-12|title=Descriptor-Based Rational Design of Two-Dimensional Self-Assembled Nanoarchitectures Stabilized by Hydrogen Bonds|url=https://doi.org/10.1021/acs.chemmater.7b01183|journal=Chemistry of Materials|volume=29|issue=17|pages=7170–7182|doi=10.1021/acs.chemmater.7b01183|issn=0897-4756}}</ref> that can be correlated with the macroscopic properties of the material as an alternative to performing [[density functional theory]] calculations or conducting empirical studies<ref>{{Cite journal|last1=Ghosh|first1=Sukanya|last2=Mammen|first2=Nisha|last3=Narasimhan|first3=Shobhana|date=2020-04-10|title=Support work function as a descriptor and predictor for the charge and morphology of deposited Au nanoparticles|url=https://aip.scitation.org/doi/10.1063/1.5143642|journal=The Journal of Chemical Physics|volume=152|issue=14|pages=144704|doi=10.1063/1.5143642|pmid=32295372|bibcode=2020JChPh.152n4704G|s2cid=215793867|issn=0021-9606}}</ref> and supplement these descriptors by using [[Machine learning in physics|machine learning]] approaches.<ref>{{Cite journal|last=Narasimhan|first=Shobhana|date=2020-04-01|title=A handle on the scandal: Data driven approaches to structure prediction|journal=APL Materials|volume=8|issue=4|pages=040903|doi=10.1063/5.0003256|bibcode=2020APLM....8d0903N|doi-access=free}}</ref>

Some sub-topics of interest include:

* Rational design of catalysts - The group has conducted theoretical studies in collaboration with Stefano de Gironcoli from [[International School for Advanced Studies|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 [[:de:Hans-Joachim Freund (Chemiker)|H-J Freund]] in Berlin indeed showed that 2D gold clusters on oxide substrate function as better catalysts<ref>{{Cite journal|last1=Mammen|first1=Nisha|last2=Narasimhan|first2=Shobhana|date=2018-11-01|title=Inducing wetting morphologies and increased reactivities of small Au clusters on doped oxide supports|url=https://aip.scitation.org/doi/10.1063/1.5053968|journal=The Journal of Chemical Physics|volume=149|issue=17|pages=174701|doi=10.1063/1.5053968|pmid=30408976|bibcode=2018JChPh.149q4701M|s2cid=53248309|issn=0021-9606}}</ref>

* 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<ref>{{Cite journal|last1=Marathe|first1=Madhura|last2=Díaz-Ortiz|first2=Alejandro|last3=Narasimhan|first3=Shobhana|date=2013-12-26|title=Ab initio and cluster expansion study of surface alloys of Fe and Au on Ru(0001) and Mo(110): Importance of magnetism|url=https://link.aps.org/doi/10.1103/PhysRevB.88.245442|journal=Physical Review B|volume=88|issue=24|pages=245442|doi=10.1103/PhysRevB.88.245442|bibcode=2013PhRvB..88x5442M}}</ref>

* Gas storage - The group has collaborated with [https://chemeng.iisc.ac.in/chemeweb/faculty_ganapathy.htm Ganapathy Ayappa] at the [[Indian Institute of Science]] and [[Bharat Petroleum|BPCL]] to study hydrogen storage for future energy applications.<ref>{{Cite journal|last1=Wood|first1=Brandon C.|last2=Bhide|first2=Shreyas Y.|last3=Dutta|first3=Debosruti|last4=Kandagal|first4=Vinay S.|last5=Pathak|first5=Amar Deep|last6=Punnathanam|first6=Sudeep N.|last7=Ayappa|first7=K. G.|last8=Narasimhan|first8=Shobhana|date=2012-08-01|title=Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study|url=https://aip.scitation.org/doi/10.1063/1.4736568|journal=The Journal of Chemical Physics|volume=137|issue=5|pages=054702|doi=10.1063/1.4736568|pmid=22894366|issn=0021-9606|arxiv=1203.1351|bibcode=2012JChPh.137e4702W|s2cid=2700914}}</ref> ''Ab initio'' density functional calculations on different graphene-based systems are used to assess and formulate strategies for enhancing the adsorptive capacity of carbon<ref>{{Cite journal|last1=Chouhan|first1=Rajiv K.|last2=Ulman|first2=Kanchan|last3=Narasimhan|first3=Shobhana|date=2015-07-27|title=Graphene oxide as an optimal candidate material for methane storage|url=https://aip.scitation.org/doi/10.1063/1.4927141|journal=The Journal of Chemical Physics|volume=143|issue=4|pages=044704|doi=10.1063/1.4927141|pmid=26233154|issn=0021-9606|arxiv=1504.07994|bibcode=2015JChPh.143d4704C|s2cid=36584616}}</ref>

 

 

== 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.<ref>{{Cite book|date=2009-01-01|editor-last=Blitzer|editor-first=Eli|title=Higher Education in South Africa - A scholarly look behind the scenes|publisher=AFRICAN SUN MeDIA|url=http://dx.doi.org/10.18820/9781920338183|doi=10.18820/9781920338183|hdl=10019.1/101826|isbn=9781920338183|hdl-access=free}}</ref> As part of the [[Quantum ESPRESSO]] group and the African School for Electronic Structure Methods and Applications (ASESMA),<ref>{{Cite web|title=ASESMA|url=https://sites.google.com/site/asesmasite/|access-date=2021-09-12|website=sites.google.com|language=en-US}}</ref> Narasimhan has taught [[Solid-state physics|solid state physics]] and density functional theory through workshops in Asia and Africa.<ref>{{Cite web|title=Professor Shobhana Narsimhan Elected To American Academy Of Arts And Sciences|url=https://www.ndtv.com/education/indian-scientist-professor-shobhana-narsimhan-elected-to-american-academy-of-arts-and-sciences-2222150|access-date=2021-08-23|website=NDTV.com|language=en}}</ref><ref>{{Cite web|title=Materials Cloud|url=https://www.materialscloud.org/learn/videos/tgxZ1lBgv6OE/2009-narasimhan-dft-in-practice-some-fundae|access-date=2021-08-23|website=www.materialscloud.org}}</ref> She is keen on promoting participation of women in science. She was a member of [[Working Group on Women in Physics|Working Group for Women in Physics of IUPAP]].<ref>{{Cite web|last=Sharma|first=Shruti|date=2019-06-25|title=Meet Dr. Shobhana Narasimhan: Professor of Theoretical Sciences|url=https://www.nanotechnyc.com/post/meet-dr-shobhana-narasimhan-professor-of-theoretical-sciences|access-date=2021-08-22|website=Nanotech NYC|language=en}}</ref> As a member of the Standing Committee on Women in Science<ref>https://dst.gov.in/sites/default/files/Standing-Committee-OM-Composition.pdf {{Bare URL PDF|date=March 2022}}</ref> and National Task Force on Women in Science<ref>{{Cite web|title=About &#124; Women in Science &#124; Initiatives &#124; Indian Academy of Sciences|url=https://www.ias.ac.in/Initiatives/Women_in_Science/About|url-status=live}}</ref> 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.<ref>{{Cite web|date=2009-09-11|title=Behind the scenes in science|url=https://www.deccanherald.com/behind-the-scenes-in-science-22807.html|access-date=2021-08-23|website=Deccan Herald|language=en}}</ref> She has also organized several Career Development Workshops since 2013 for Women in Physics at the [[International Centre for Theoretical Physics]] in Trieste, Italy<ref>{{Cite web|title=ICTP - Working Towards Gender Equity, One Workshop at a Time|url=https://www.ictp.it/about-ictp/media-centre/news/2019/11/career-dev-workshop-women-in-physics.aspx|access-date=2021-08-23|website=www.ictp.it}}</ref> and at the East African Institute for Fundamental Research<ref>{{Cite web|title=HomePage {{!}} EAIFR|url=https://eaifr.ictp.it/|access-date=2021-09-12|website=eaifr.ictp.it}}</ref> in Kigali, Rwanda.<ref>{{Cite web|title=ICTP - Empowering Women in Science|url=https://www.ictp.it/about-ictp/media-centre/news/2018/10/eaifr_owsd-workshop.aspx|access-date=2021-08-23|website=www.ictp.it}}</ref> As part of her paper titled, Leaving and Entering a Career in Physics,<ref>{{Cite journal|last1=Narasimhan|first1=Shobhana|last2=Tajima|first2=Setsuko|last3=Yoon|first3=Jin-Hee|date=2013-02-28|title=Leaving and entering a career in physics|url=https://aip.scitation.org/doi/abs/10.1063/1.4794215|journal=AIP Conference Proceedings|volume=1517|issue=1|pages=30–32|doi=10.1063/1.4794215|bibcode=2013AIPC.1517...30N|issn=0094-243X}}</ref> 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.<ref>{{Cite journal|last1=Narasimhan|first1=Shobhana|last2=Tajima|first2=Setsuko|last3=Yoon|first3=Jin-Hee|date=2013-02-28|title=Leaving and entering a career in physics|url=https://aip.scitation.org/doi/abs/10.1063/1.4794215|journal=AIP Conference Proceedings|volume=1517|issue=1|pages=30–32|doi=10.1063/1.4794215|bibcode=2013AIPC.1517...30N|issn=0094-243X}}</ref>