Shobhana Narasimhan

Last updated

Shobhana Narasimhan
Shobhana Narasimhan.jpg
Nationality Indian
Alma mater Harvard University, Indian Institute of Technology Bombay, St. Xavier's College, Mumbai
AwardsStree Shakti Samman Science Award, 2010, Kalpana Chawla Woman Scientist Award of the Government of Karnataka, 2010
Scientific career
Fields Computational Nanoscience
Institutions Jawaharlal Nehru Centre for Advanced Scientific Research
Doctoral advisor David Vanderbilt

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. [1] She is an International Honorary Member of the American Academy of Arts and Sciences, and a Fellow of the Indian Academy of Sciences [2] the National Academy of Sciences, India and the American Physical Society.

Contents

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. [3] 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. [4] 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. [5] The group uses first principles calculations 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 [6] in the field of condensed matter physics. The group is currently aiming to develop microscopic descriptors [7] that can be correlated with the macroscopic properties of the material as an alternative to performing density functional theory calculations or conducting empirical studies [8] and supplement these descriptors by using machine learning approaches. [9]

Some sub-topics of interest include:

The group is also looking at spintronics to control properties such as magnetoresistance [14] and exploring new aspects of magnetism at nanoscale such as spin spirals. [15]

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, Ghana, Kenya, Rwanda, Iran, USA and India. [16] As part of the Quantum ESPRESSO group and the African School for Electronic Structure Methods and Applications (ASESMA), [17] Narasimhan has taught solid state physics and density functional theory through workshops in Asia and Africa. [18] [19] She is keen on promoting participation of women in science. She was a member of Working Group for Women in Physics of IUPAP. [20] As a member of the Standing Committee on Women in Science [21] and National Task Force on Women in Science [22] 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. [23] She has also organized several Career Development Workshops since 2013 for Women in Physics at the International Centre for Theoretical Physics in Trieste, Italy [24] and at the East African Institute for Fundamental Research [25] in Kigali, Rwanda. [26] As part of her paper titled, Leaving and Entering a Career in Physics, [27] 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. [28]

Recognition

She was named a Fellow of the American Physical Society in 2022 "for significant contributions to promoting diversity, combating discrimination in the physics community, and conceiving and organizing Career Development Workshops for Women in Physics that have had a transformative effect on the trajectories of female physicists". [29]

Public Lectures and Seminars

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. How 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.

Related Research Articles

<span class="mw-page-title-main">PLATO (computational chemistry)</span>

PLATO is a suite of programs for electronic structure calculations. It receives its name from the choice of basis set used to expand the electronic wavefunctions.

The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. The basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree–Fock exchange, many-body perturbation theory and dynamical electronic correlations within the random phase approximation (RPA) and MP2.

<span class="mw-page-title-main">Triiodide</span> Ion

In chemistry, triiodide usually refers to the triiodide ion, I−
3. This anion, one of the polyhalogen ions, is composed of three iodine atoms. It is formed by combining aqueous solutions of iodide salts and iodine. Some salts of the anion have been isolated, including thallium(I) triiodide (Tl+[I3]−) and ammonium triiodide ([NH4]+[I3]−). Triiodide is observed to be a red colour in solution.

Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics or the computational chemistry software package used to implement this method.

<span class="mw-page-title-main">Ronnie Kosloff</span>

Ronnie Kosloff is a professor of theoretical chemistry at the Institute of Chemistry and Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Israel.

<span class="mw-page-title-main">Seifallah Randjbar-Daemi</span> Theoretical Physicist

Seifallah Randjbar-Daemi is an Iranian theoretical physicist. He is currently an Emeritus Scientist at the International Centre for Theoretical Physics.

Giacinto Scoles is a European and North American chemist and physicist who is best known for his pioneering development of molecular beam methods for the study of weak van der Waals forces between atoms, molecules, and surfaces. He developed the cryogenic bolometer as a universal detector of atomic and molecule beams that not only can detect a small flux of molecules, but also responds to the internal energy of the molecules. This is the basis for the optothermal spectroscopy technique which Scoles and others have used to obtain very high signal-to noise and high resolution ro-vibrational spectra.

<span class="mw-page-title-main">David Ceperley</span> American theoretical physicist (born 1949)

David Matthew Ceperley is a theoretical physicist in the physics department at the University of Illinois Urbana-Champaign or UIUC. He is a world expert in the area of Quantum Monte Carlo computations, a method of calculation that is generally recognised to provide accurate quantitative results for many-body problems described by quantum mechanics.

BigDFT is a free software package for physicists and chemists, distributed under the GNU General Public License, whose main program allows the total energy, charge density, and electronic structure of systems made of electrons and nuclei to be calculated within density functional theory (DFT), using pseudopotentials, and a wavelet basis.

Florian Müller-Plathe is a German theoretical chemist and professor for theoretical physical chemistry at Technische Universität Darmstadt.

Thorium monoxide, is the binary oxide of thorium having chemical formula ThO. The covalent bond in this diatomic molecule is highly polar. The effective electric field between the two atoms has been calculated to be about 80 gigavolts per centimeter, one of the largest known internal effective electric fields.

<span class="mw-page-title-main">Harold Basch</span> Professor of Chemistry (1940–2018)

Harold Basch was a professor of chemistry who specialized in computational chemistry.

Erin Johnson is a Canadian computational chemist. She holds the Herzberg–Becke Chair at Dalhousie University. She works on density functional theory and intermolecular interactions.

Kate Page Kirby is an American physicist. From February 2015 to December 2020, Kirby was the chief executive officer of the American Physical Society (APS) and sits on the board of directors of the American Institute of Physics. Kate Kirby was elected a fellow of the American Physical Society (APS) in 1989 for her "innovative application of methods of quantum chemistry to the quantitative elucidation of a diverse range of molecular phenomena." She was made a fellow of the American Association for the Advancement of Science (AAAS) in 1996 for her contributions to physics.

Neepa T. Maitra is a theoretical physicist and was a professor of physics at Hunter College of the City University of New York and the Graduate Center of the City University of New York. She now works as a professor at Rutgers, in the field of theoretical chemical physics. She is most well known for her contributions to theoretical chemistry and chemical physics, especially in the development of accurate functionals in time-dependent density functional theory and correlated electron-ion dynamics.

Larry A. Curtiss is an American chemist and researcher. He was born in Madison. WI. in 1947. He is a distinguished fellow and group leader of the Molecular Materials Group in the Materials Science Division at the U.S. Department of Energy's (DOE) Argonne National Laboratory. In addition, Curtiss is a senior investigator in the Joint Center for Energy Storage Research (JCESR), a DOE Energy Storage Hub, and was the deputy director of the Center for Electrochemical Energy Science, a DOE Energy Frontier Research Center.

Eran Rabani is an Israeli theoretical chemist. He is a professor of chemistry at the University of California, Berkeley, holding the Glenn T. Seaborg Chair in Physical Chemistry, and at the Tel Aviv University. Rabani serves as the director of The Sackler Center for Computational Molecular and Materials Science, and as a faculty scientist at the Lawrence Berkeley National Laboratory.

Anastassia N. Alexandrova is an American chemist who is a professor at the University of California, Los Angeles. Her research considers the computational design of functional materials.

Irving Philip Herman is an American physicist and the Edwin Howard Armstrong Professor of Applied Physics at Columbia University. He is an elected Fellow of the American Physical Society and of Optica, the former for "distinguished accomplishments in laser physics, notably the development and application of laser techniques to probe and control materials processing".

An ion network is an interconnected network or structure composed of ions in a solution. The term "ion network" was coined by Cho and coworkers in 2014. The notion of extended ion aggregates in electrolyte solutions, however, can be found in an earlier report. The ion network is particularly relevant in high-salt solutions where ions can aggregate and interact strongly and it has been investigated in an increasing number of research and review articles.

References

  1. ↑ "Shobhana Narasimhan: Research Interests" . Retrieved 22 August 2021.
  2. ↑ "Fellows, Indian Academy of Sciences, India". Indian Academy of Sciences. Retrieved 22 August 2021.
  3. ↑ "Harvard PhD Theses in Physics: 1971-1999". Harvard PhD Theses in Physics: 1971-1999. Retrieved 22 August 2021.
  4. ↑ "Faculty, Theoretical Sciences Unit, JNCASR". Jawaharlal Nehru Centre for Advanced Scientific Research. Retrieved 22 August 2021.
  5. ↑ "Shobhana Narasimhan - Research". old.jncasr.ac.in. Retrieved 22 August 2021.
  6. ↑ "Computational nanotechnology - Latest research and news | Nature". www.nature.com. Retrieved 12 September 2021.
  7. ↑ Zalake, Pratap; Ghosh, Sukanya; Narasimhan, Shobhana; Thomas, K. George (12 September 2017). "Descriptor-Based Rational Design of Two-Dimensional Self-Assembled Nanoarchitectures Stabilized by Hydrogen Bonds". Chemistry of Materials. 29 (17): 7170–7182. doi:10.1021/acs.chemmater.7b01183. ISSN   0897-4756.
  8. ↑ Ghosh, Sukanya; Mammen, Nisha; Narasimhan, Shobhana (10 April 2020). "Support work function as a descriptor and predictor for the charge and morphology of deposited Au nanoparticles". The Journal of Chemical Physics. 152 (14): 144704. Bibcode:2020JChPh.152n4704G. doi:10.1063/1.5143642. ISSN   0021-9606. PMID   32295372. S2CID   215793867.
  9. ↑ Narasimhan, Shobhana (1 April 2020). "A handle on the scandal: Data driven approaches to structure prediction". APL Materials. 8 (4): 040903. Bibcode:2020APLM....8d0903N. doi: 10.1063/5.0003256 .
  10. ↑ Mammen, Nisha; Narasimhan, Shobhana (1 November 2018). "Inducing wetting morphologies and increased reactivities of small Au clusters on doped oxide supports". The Journal of Chemical Physics. 149 (17): 174701. Bibcode:2018JChPh.149q4701M. doi:10.1063/1.5053968. ISSN   0021-9606. PMID   30408976. S2CID   53248309.
  11. ↑ Marathe, Madhura; Díaz-Ortiz, Alejandro; Narasimhan, Shobhana (26 December 2013). "Ab initio and cluster expansion study of surface alloys of Fe and Au on Ru(0001) and Mo(110): Importance of magnetism". Physical Review B. 88 (24): 245442. Bibcode:2013PhRvB..88x5442M. doi:10.1103/PhysRevB.88.245442.
  12. ↑ Wood, Brandon C.; Bhide, Shreyas Y.; Dutta, Debosruti; Kandagal, Vinay S.; Pathak, Amar Deep; Punnathanam, Sudeep N.; Ayappa, K. G.; Narasimhan, Shobhana (1 August 2012). "Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study". The Journal of Chemical Physics. 137 (5): 054702. arXiv: 1203.1351 . Bibcode:2012JChPh.137e4702W. doi:10.1063/1.4736568. ISSN   0021-9606. PMID   22894366. S2CID   2700914.
  13. ↑ Chouhan, Rajiv K.; Ulman, Kanchan; Narasimhan, Shobhana (27 July 2015). "Graphene oxide as an optimal candidate material for methane storage". The Journal of Chemical Physics. 143 (4): 044704. arXiv: 1504.07994 . Bibcode:2015JChPh.143d4704C. doi:10.1063/1.4927141. ISSN   0021-9606. PMID   26233154. S2CID   36584616.
  14. ↑ Ulman, Kanchan; Narasimhan, Shobhana; Delin, Anna (28 January 2014). "Tuning spin transport properties and molecular magnetoresistance through contact geometry". The Journal of Chemical Physics. 140 (4): 044716. Bibcode:2014JChPh.140d4716U. doi:10.1063/1.4862546. ISSN   0021-9606. PMID   25669576.
  15. ↑ Biswas, Sananda; Bihlmayer, Gustav; Narasimhan, Shobhana; Blügel, Stefan (9 May 2014). "Spin Spirals in Surface Alloys on Ru(0001): A First-principles Study". arXiv: 1405.2152 [cond-mat.mtrl-sci].
  16. ↑ Blitzer, Eli, ed. (1 January 2009). Higher Education in South Africa - A scholarly look behind the scenes. AFRICAN SUN MeDIA. doi:10.18820/9781920338183. hdl: 10019.1/101826 . ISBN   9781920338183.
  17. ↑ "ASESMA". sites.google.com. Retrieved 12 September 2021.
  18. ↑ "Professor Shobhana Narsimhan Elected To American Academy Of Arts And Sciences". NDTV.com. Retrieved 23 August 2021.
  19. ↑ "Materials Cloud". www.materialscloud.org. Retrieved 23 August 2021.
  20. ↑ Sharma, Shruti (25 June 2019). "Meet Dr. Shobhana Narasimhan: Professor of Theoretical Sciences". Nanotech NYC. Retrieved 22 August 2021.
  21. ↑ https://dst.gov.in/sites/default/files/Standing-Committee-OM-Composition.pdf [ bare URL PDF ]
  22. ↑ "About | Women in Science | Initiatives | Indian Academy of Sciences".
  23. ↑ "Behind the scenes in science". Deccan Herald. 11 September 2009. Retrieved 23 August 2021.
  24. ↑ "ICTP - Working Towards Gender Equity, One Workshop at a Time". www.ictp.it. Retrieved 23 August 2021.
  25. ↑ "HomePage | EAIFR". eaifr.ictp.it. Retrieved 12 September 2021.
  26. ↑ "ICTP - Empowering Women in Science". www.ictp.it. Retrieved 23 August 2021.
  27. ↑ Narasimhan, Shobhana; Tajima, Setsuko; Yoon, Jin-Hee (28 February 2013). "Leaving and entering a career in physics". AIP Conference Proceedings. 1517 (1): 30–32. Bibcode:2013AIPC.1517...30N. doi: 10.1063/1.4794215 . ISSN   0094-243X.
  28. ↑ Narasimhan, Shobhana; Tajima, Setsuko; Yoon, Jin-Hee (28 February 2013). "Leaving and entering a career in physics". AIP Conference Proceedings. 1517 (1): 30–32. Bibcode:2013AIPC.1517...30N. doi: 10.1063/1.4794215 . ISSN   0094-243X.
  29. ↑ "Fellows nominated in 2022". APS Fellows archive. American Physical Society. Retrieved 19 October 2022.
This page is based on this Wikipedia article
Text is available under the CC BY-SA 4.0 license; additional terms may apply.
Images, videos and audio are available under their respective licenses.