2.  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.

3.  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.

4.  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.

5.  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.

6.  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.

7.  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.

8.  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

9.  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).

10.  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).

11.  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).

12.  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).

13.  M. Imam, M. Marathe and S. Narasimhan,  Ni_x Pt_1−x /Rh(111): A Stable Surface Alloy with Enhanced Magnetic Moments, Solid State Communications,  149, 559 - 563 (2009).

14.  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).

15.  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).

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

17.  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).

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

19.  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).

20.  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).

21.  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).

22.  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).

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

24.  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).

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

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

27.  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).

28.  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).

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

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

31.  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).

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

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

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

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

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

37.  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).

38.  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).

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

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

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

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

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