Theoretical Sciences Unit
Jawaharlal Nehru Centre for Advanced Scientific Research

Shobhana Narasimhan


1.  Rajasree Das, Saikat Debnath, G. Narsinga Rao, Shobhana Narasimhan and F. C. Chou,  Ferrimagnetic Cluster Formation Due to Oxygen Vacancies in CaFe2O4-\delta, Physical Review B,  (2018). In Press.

2.  J. Das, S. Biswas, K. Ulman, R. Banerjee, G. Gautam, A. K. Kundu, S. Narasimhan and K.S.R. Menon,  Electronic Structure of a Buried 2D Antiferromagnetic Layer: Experimental and Theoretical Investigation of Ag/Cr/Ag(001), Physical Review B,  98, 075137 (2018).

3.  N. Mammen, L. Spanu, E. Tyo, B. Yang, A. Halder, S. Seifert, M. J. Pellin, S. Vajda and S. Narasimhan Reversing Size-Dependent Trends in the Oxidation of Copper Clusters through Support Effects, European Journal of Inorganic Chemistry,  16 - 22 (2018). , Read abstract.

4.  S. Narasimhan A Tryst with Density: Walter Kohn and Density Functional Theory, Resonance,  22, 731 - 746 (2017). , Read abstract.

5.  P. Zalake, S. Ghosh, S. Narasimhan and K. G. Thomas,  Descriptor-Based Rational Design of Two-Dimensional Self-Assembled Nanoarchitectures Stabilized by Hydrogen Bonds, Chemistry of Materials,  29, 7170 - 7182 (2017). , Read abstract.

6.  J. Songkhao, Rajdeep Banerjee, Saikat Debnath, S. Narasimhan, N. Wannaprom, P. Vanalabhpatana, N. Seriani, R. Gebauer and P. Thamyongkit,  Structure-property relationship of π-extended boron-dipyrromethene derivatives towards optoelectronic applications, Dyes and Pigments,  142, 558 - 571 (2017). pdf , Read abstract.

7.  G. Mettela, N. Mammen, J. Joardar, S. Narasimhan and G.U. Kulkarni,  Non-FCC rich Au crystallites exhibiting unusual catalytic activity,, Nano Research,  (2017). pdf , Read abstract.

8.  Sananda Biswas and Shobhana Narasimhan,  Bromine as a Preferred Etchant for Si Surfaces in the Supersaturation Regime: Insights from Calculations of Atomic Scale Reaction Pathways, J. Phys. Chem. C,  120, 15230 - 15234 (2016). , Read abstract.

9.  Nisha Mammen, S. de Gironcoli and S. Narasimhan Substrate Doping: A Strategy for Increasing the Reactivity of Gold Nanocatalysts by Tuning sp Bands, J. Chem. Phys.,  143, 144307 (2015). pdf , Read abstract.

10.  Rajiv Kumar Chouhan, Kanchan Ulman and S. Narasimhan Graphene Oxide as an Optimal Candidate Material for Methane Storage, J. Chem. Phys.,  143, 044704 (2015). , Read abstract.

11.  S. Narasimhan Teaching Density Functional Theory Through Experiential Learning, Proceedings of the XXVI Conference on Computational Physics, CCP2014.,  (2015). In Press.

12.  P. Campiglio, R. Breitwieser, V. Repain, S. Guitteny, C. Chacon, A. Bellec, J. Lagoute, Y. Girard, S. Rousset, A. Sassella, M. Imam and S. Narasimhan Change of cobalt magnetic anisotropy and spin polarization with alkanethiolates self-assembled monolayers, New Journal of Physics,  17, 063022 (2015). pdf , Read abstract.

13.  J. Das, S. Biswas, A. K. Kundu, S. Narasimhan and K. S. R. Menon,  Structure of Cr monolayer on Ag(001): A buried two-dimensional c2x 2 antiferromagnet, Physical Review B,  91, 125435 (2015). pdf , Read abstract.

14.  Kanchan Ulman and Shobhana Narasimhan,  Point Defects in Twisted Bilayer Graphene: A Density Functional Theory Study, Physical Review B,  89, 245429 (2014). pdf , Read abstract.

15.  Kanchan Ulman, Debarati Bhaumik, Brandon C. Wood and Shobhana Narasimhan,  Physical Origins of Weak H2 Binding on Carbon Nanostructures: Insight from Ab Initio Studies of Chemically Functionalized Graphene Nanoribbons, J. Chem. Phys.,  140, 174708 (2014). pdf , Read abstract.

16.  Debosruti Dutta, Brandon C. Wood, Shreyas Y. Bhide, K. Ganapathy Ayappa and Shobhana Narasimhan,  Enhanced Gas Adsorption on Graphitic Substrates via Defects and Local Curvature: A Density Functional Theory Study, J. Phys. Chem. C,  118, 7741 - 7750 (2014). pdf , Read abstract.

17.  Kanchan Ulman, Shobhana Narasimhan and Anna Delin,  Tuning Spin Transport Properties and Molecular Magnetoresistance Through Contact Geometry, J. Chem. Phys.,  140, 044716 (2014). pdf , Read abstract.

18.  Madhura Marathe, Alejandra Diaz Ortiz and Shobhana Narasimhan,  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, 245442 (2013). pdf

19.  Sananda Biswas, Sadanand Deshpande, Derren Dunn and Shobhana Narasimhan,  Tuning Patterning Conditions by Co-adsorption of Gases: Br2 and H2 on Si(001), J. Chem. Phys.,  139, 184713 (2013). pdf , Read abstract.

20.  Kanchan Ulman, Rajesh Sathiyanarayanan, R.K. Pandey, K.V.R.M. Murali and Shobhana Narasimhan,  Dielectric properties of Si3−ξGeξN4 and Si3−ξCξN4: A density functional study, Journal of Applied Physics,  113, 234102 - 234103 (2013). , Read abstract.

21.  Kanchan Ulman, Mighfar Imam, Shobhana Narasimhan, Anders Odell and Anna Delin,  Theoretical Study of Spin Conduction in the Ni/DTE/Ni Nanohybrid, Nano Hybrids,  4, 1 - 20 (2013).

22.  B. Wood, S. Bhide, D. Dutta, V. Kandagal, A. Pathak, S. Punnathanam, K. G. Ayappa and S. Narasimhan Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study, J. Chem. Phys.,  137, 054702 - 054703 (2012). , Read abstract.

23.  M. Miao, J. Kurzman, N. Mammen, S. Narasimhan and R. Seshadri,  Trends in the electronic structure of extended gold compounds: Implications for the use of gold in heterogeneous catalysis, Inorganic Chemistry,  51, 7569 - 7578 (2012). , Read abstract.

24.  M. Marathe, J. Lagoute, V. Repain, S. Rousset and S. Narasimhan Spin-polarized Surface States on Fe-deposited Au(111) Surface: A Theoretical Study, Surface Science,  606, 950 - 955 (2012). , Read abstract.

25.  S. Mehendale, M. Marathe, Y. Girard, V. Repain, C. Chacon, J. Lagoute, S. Rousset and S. Narasimhan Prediction of Reconstruction in Heteroepitaxial Systems Using the Frenkel-Kontorova Model, Physical Review B,  84, 195458 (2011). pdf

26.  Anders Odell, Anna Delin, Borje Johansson, Kanchan Ulman, Shobhana Narasimhan, Ivan Rungger and Stefano Sanvito,  Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods, Physical Review B,  84, 165402 (2011). , Read abstract.

27.  A. Delga, J. Lagoute, V. Repain, C. Chacon, Y. Girard, M. Marathe, S. Narasimhan and S. Rousset,  Electronic Properties of Fe Clusters on a Au(111) Surface, Physical Review B,  84, 035416 - 035417 (2011). , Read abstract.

28.  Mighfar Imam and Shobhana Narasimhan,  Magnetism of surface alloys of the type MxN1 À x/Rh(1 1 1), Journal of Magnetism and Magnetic Materials,  323, 1873 - 1881 (2011). , Read abstract.

29.  Nisha Mammen, Shobhana Narasimhan and Stefano de Gironcoli,  Tuning the Morphology of Gold Clusters by Substrate Doping, JACS,  133, 2801 - 2802 (2011). pdf , Read abstract.

30.  Alison Hatt, Brent Melot and Shobhana Narasimhan,  Harmonic and anharmonic properties of Fe and Ni: Thermal expansion, exchange-correlation errors, and magnetism, Physical Review B,  82, 134418 (2010). , Read abstract.

31.  S. Mehendale, Y. Girard, V. Repain, C. Chacon, J. Lagoute, S. Rousset, M. Marathe and S. Narasimhan Ordered Surface Alloy of Bulk-Immiscible Components Stabilized by Magnetism, Phys. Rev. Lett,  105, 056101 (2010). , Read abstract.

32.  G. Prevot, Y. Girard, V. Repain, S. Rousset, A. Coati, Y. Garreau, J. Paul, N. Mammen and S. Narasimhan Elastic Displacements and Step Interactions on Metallic Surfaces: GIXD and ab initio study of Au(332), Physical Review B,  81, 075415 (2010). pdf

33.  P. Ghosh, R. Pushpa, S. de Gironcoli and S. Narasimhan Effective coordination number: a simple indicator of activation energies for NO dissociation on Rh(100) surfaces, Physical Review B,  80, 233406 - 233506 (2009).

34.  M. Marathe, M. Imam and S. Narasimhan Mixing and Magnetic Properties of Surface Alloys: The Role of the Substrate, Applied Surface Science,  256, 449 - 454 (2009).

35.  R. Pushpa, P. Ghosh, S. Narasimhan and S. de Gironcoli,  Effective Coordination as a Predictor of Adsorption Energies: a Model Study of NO on Rh(100) and Rh/MgO(100) Surfaces, Physical Review B,  79, 165406 (2009).

36.  M. Marathe, M. Imam and S. Narasimhan Elastic and chemical contributions to the stability of magnetic surface alloys on Ru(0001), Physical Review B,  79, 085413 (2009).

37.  M. Imam, M. Marathe and S. Narasimhan Nix Pt1−x /Rh(111): A Stable Surface Alloy with Enhanced Magnetic Moments, Solid State Communications,  149, 559 - 563 (2009).

38.  M. Imam, M. Marathe and S. Narasimhan Competition between elastic and chemical effects in the intermixing of Ag and Co on Rh(111), J. Chem. Sci.,  120, 621 - 626 (2008).

39.  P. Ghosh, R. Pushpa, S. de Gironcoli and S. Narasimhan Interplay between bonding and magnetism in the binding of NO to Rh clusters, J. Chem. Phys.,  128, 194708 (2008).

40.  R. P ushpa, U.V. Waghmare and S. Narasimhan Bond Stiffening in Small Nanoclusters and its Consequences, Physical Review B,  77, 045427 (2008).

41.  M Upadhyay Kahaly, S. Narasimhan and U.V. Waghmare,  Size dependence of structural, electronic, elastic and optical properties of selenium nanowires: A first-principles study, J. Chem. Phys.,  128, 044718 (2008).

42.  J. Paul and S. Narasimhan Effect of coordination on bond properties: A first principles study, Bulletin of Materials Science,  31, 569 - 572 (2008).

43.  A. Aravindh, + 66 other authors and S. Narasimhan (corresponding author),  Six C1−x O2 alloys: a possible route to stabilize carbon-based silica-like solids, Solid State Communications,  144, 273 - 276 (2007).

44.  P. Ghosh, S. Narasimhan, S. Jenkins and D.A. King,  Lifting of Ir(100) reconstruction by CO adsorption: an ab initio study, J. Chem. Phys.,  126, 244701 (2007).

45.  J. Bhattacharjee, S. Narasimhan and U.V. Waghmare,  Distiribution of Electron Charge Centres: A Picture of Bonding Based on Geometric Phases, arXiv,  06, 12468 (2006).

46.  R. Pushpa, S. Narasimhan and U.V. Waghmare,  Symmetries, vibrational instabilities and routes to stable structures of clusters of Al, Sn and As, J. Chem. Phys.,  121, 5211 - 5220 (2004).

47.  S. Narasimhan Ab Initio Calculations of Metal Surfaces, Transactions of the Materials Research Society of Japan,  29, 19 - 24 (2004).

48.  S. Narasimhan Stress, Strain and Charge Transfer in the Ag/Pt(111) System: A Test of Continuum Elasticity Theory, Physical Review B,  69, 045425 - 045442 (2004).

49.  Raghani Pushpa and Shobhana Narasimhan,  Reconstruction of Pt(111) and Domain Patterns on Close Packed Metal Surfaces, Physical Review B,  67, 205418 (2003).

50.  Raghani Pushpa and Shobhana Narasimhan,  Double Stripe Reconstruction of the Pt(111) Surface, Bulletin of Materials Science,  26, 91 (2003).

51.  Shobhana Narasimhan and Stefano de Gironcoli,  Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu, Bulletin of Materials Science,  26, 75 (2003).

52.  Shobhana Narasimhan and Pushpa Raghani,  Honeycombs, Triangles and Bright Stars: Pattern Formation on Metal Surfaces, Physics at Surfaces and Interfaces, B.N. Dev (ed.), World Scientific, Singapore,  3 - 12 (2003).

53.  Shobhana Narasimhan,  Ab Initio Lattice Dynamics of Ag(110), Surface Science,  496, 331 (2002).

54.  Raghani Pushpa and Shobhana Narasimhan,  Stars and Stripes: Nanoscale Misfit Dislocation Patterns on Surfaces, Pure and Applied Chemistry,  74, 1663 (2002).

55.  Shobhana Narasimhan and Stefano de Gironcoli,  Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA, Physical Review B,  65, 64302 (2001).

56.  Shobhana Narasimhan,  Reversed Anisotropies and Thermal Contraction of FCC(110) surfaces, Physical Review B,  64, 125409 (2001).

57.  Shobhana Narasimhan,  Ab Initio Calculations on the Anomalous Thermal Behaviour of FCC(110) Surfaces, Applied Surface Science,  182, 293 (2001).

58.  Shobhana Narasimhan,  Surprises in the Physics of Metal Surfaces, Journal of the Indian Institute of Science,  81, 15 (2001).

59.  Shobhana Narasimhan,  Phonon Softening and the Anomalous Thermal Expansion of Ag(111), Surface Science Letters,  417, (1998).

60.  Shobhana Narasimhan and Matthias Scheffler,  A Model for the Thermal Expansion of Ag(111), Zeitschrift fuer Physikalische Chemie,  202, 253 (1997).

61.  Shobhana Narasimhan and J. W. Davenport,  An ab initio study of polytetrahedral packing: the Al-Mg system, Physical Review B, Rapid Communications,  51, 659 (1995).

62.  J. W. Davenport, N. Chetty, R. B. Marr, S. Narasimhan, J. E. Pasciak, R. F. Peierls and M. Weinert,  First Principles Pseudopotential Calculations on Aluminum and Aluminum Alloys, The Minerals, Metals, and Materials Society,Warrendale,  (1994).

63.  Shobhana Narasimhan and David Vanderbilt,  Elastic-Stress Domains and the Herringbone Reconstruction on Au(111), Physical Review Letters,  69, 1564 (1992).

64.  Shobhana Narasimhan and David Vanderbilt,  Anharmonic self energies of phonons in silicon, Physical Review B, Rapid Communications,  43, 4541 (1991).

65.  Shobhana Narasimhan and David Vanderbilt,  Lifetimes and frequency shifts of phonons in Si, Phonons,  1, 89 (1990).

66.  David Vanderbilt, S. H. Taole and Shobhana Narasimhan,  Anharmonic Elastic and Phonon Properties of Si, Physical Review B,  40, 5657 (1989).

67.  Srinivas Krishnagopal, Shobhana Narasimhan and S. H. Patil,  Multipolar Polarizabilities and Rydberg States, J. Chem. Phys.,  83, 5772 (1985).

   Last modified date: 04-11-2009