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 Amitabh Joshi Anuranjan Anand Balasubramanian Sundaram C. N. R. Rao 
C. P. Rajendran Chandrabhas Narayana Diwakar S. Venkatesan Eswaramoorthy M.G.U. Kulkarni 
Ganesh Subramanian Govindaraju T H Ila Hemalatha Balaram James P. Clement Chelliah 
Jayanta Haldar K. B. Sinha K.S. Narayan Kanishka Biswas Kaustuv Sanyal 
Kavita Jain Krishnan V.Kundu Tapas K.M. R. S. Rao Maneesha Inamdar 
Meheboob Alam Meher K. Prakash Namita Surolia Narasimha Roddam Rajesh Ganapathy 
Rama Govindarajan Ranjan Datta Ranjani Viswanatha Ravi Manjithaya S. N. Bhat 
Santosh Ansumali Santosh Ansumali Sarit S. Agasti Sebastian C Peter Sheeba Vasu 
Shivaprasad S. M.Shobhana Narasimhan Sreenivas K. R.Sridhar Rajaram Srikanth Sastry 
Subi Jacob George Subir K. Das Sundaresan A.Swapan Pati Tapas Kumar Maji 
Udaykumar Ranga Umesh V. Waghmare Valdiya K. S.Vidhyadhiraja N. S.Vidya T. N. C. 

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  1. 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 (2016). In Press.

  2. 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).

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

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

  5. 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).

  6. 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).

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

  8. 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).

  9. 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).

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

  11. 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).

  12. 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).

  13. 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).

  14. 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).

  15. 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).

  16. 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).

  17. 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).

  18. 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).

  19. 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).

  20. 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).

  21. 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).

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

  23. 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).

  24. 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).

  25. 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).

  26. 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).

  27. 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).

  28. 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).

  29. 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).

  30. 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).

  31. 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).

  32. 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).

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

  34. 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).

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

  36. 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).

  37. 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).

  38. 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).

  39. 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).

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

  41. 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).

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

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

  44. 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).

  45. 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).

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

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

  48. 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).

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

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

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

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

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

  54. 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).

  55. 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).

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

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

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

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

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

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