Research Group Publications

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Amitabh Joshi Anuranjan Anand Balasubramanian Sundaram Bani Kanta Sarma Bivas Saha 
C.N.R Rao C.N.R Rao 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.Kushagra Bansal 
M. R. S. Rao Maneesha Inamdar Meheboob Alam Meher K. Prakash Namita Surolia 
Premkumar Senguttuvan Rajesh Ganapathy 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 Vidhyadhiraja N. S.Vidya T. N. C. 


  1. N. Pantha, K. Ulman and S. Narasimhan, Adsorption of methane on single metal atoms supported on graphene: role of electron back-donation in binding and activation, J. Chem. Phys. (2020). In Press.

  2. M. Bouatou, S. Mondal, C. Chacon, F. Joucken, Y. Girard, V. Repain, A. Bellec, S. Rousset, S. Narasimhan, R. Sporken, Y. Dappe and J. Lagoute, Direct observation of the reduction of a molecule on nitrogen pairs in doped graphene p { margin-bottom: 0.25cm; direction: ltr; color: rgb(0, 0, 10); line-height: 120%; text-align: left; }p.western { font-family: "Calibri", serif; font-size: 11pt; }p.cjk { font-family: "SimSun"; font-size: 11pt; }p.ctl { font-size: 11pt; }, Nano Letters 20, 6908 - 6913 (2020).

  3. D. Sengupta, S. Goswami, R. Banerjee, M.J. Guberman-Pfeffer, A. Patra, A. Dutta, R. Pramanick, S. Narasimhan, N. Pradhan, V. Batista, T. Venkatesan and S. Goswami, Size-selective Pt siderophores based on redox active azo-aromatic ligands p { margin-bottom: 0.25cm; direction: ltr; color: rgb(0, 0, 10); line-height: 120%; text-align: left; }p.western { font-family: "Calibri", serif; font-size: 11pt; }p.cjk { font-family: "SimSun"; font-size: 11pt; }p.ctl { font-size: 11pt; }, Chemical Science 11, 9226 - 9236 (2020).

  4. Sukanya Ghosh, Nisha Mammen and Shobhana Narasimhan, Support work function as a descriptor and predictor for the charge and morphology of deposited Au nanoparticles, J. Chem. Phys. 152, 144704 (2020).

  5. Debdipto Acharya, Kasinath Ojha, Nisha Mammen, Preeti Dagar, Sourav Mondal, Ashok K Ganguli and Shobhana Narasimhan,  Enhanced hydrogen evolution reactivity on Mo2C-Mo2N composites, Bulletin of Materials Science (2020). In Press.

  6. Shobhana Narasimhan, A handle on the scandal: data driven approaches to structure prediction, APL Materials 8, 040903 (2020).

  7. Pradeep Ramakrishnan, Debdipto Acharya, Priyanka Jain, Kushagra Gahlot, Anu Yadav, Andrea Camellini, Margherita Zavellani-Rossi, Giulio Cerullo, Chandrabhas Narayana, Shobhana Narasimhan and Ranjani Viswanatha, Harvesting Delayed Fluorescence in Perovskite Nanocrystals using Spin Forbidden Mn d states, ACS Energy Letters 5, 353 - 359 (2020).

  8. Manodeep Mondal, Chandan K. Mishra, Rajdeep Banerjee, Shobhana Narasimhan, Ajay K. Sood and Rajesh Ganapathy, Cooperative Particle Rearrangements Faciliate the Self-organised Growth of Colloidal Crystal Arrays on Strain-relief Patterns, Science Advances 6, 8418 (2020).

  9. Nisha Mammen and Shobhana Narasimhan, Diffusion barriers, growth pathways, and scaling relations for small supported metal clusters, J. Chem. Phys. 151, 144709 (2019).

  10. Sukanya Ghosh, Nisha Mammen and Shobhana Narasimhan, A Descriptor for the Efficacy of Aliovalent Doping of Oxides and Its Application for the Charging of Supported Au Clusters, J. Phys. Chem. C 123, 19794 - 19805 (2019).

  11. Cynthia Fourmental, Sourav Mondal, Rajdeep Banerjee, A. Bellec, Y. Garreau, A. Coati, C. Chacon, Y. Girard, J. Lagoute, S. Rousset, M.-L. Boillot, T. Mallah, C. Enachescu, C. Barreteau, Y. Dappe, A. Smogunov, Shobhana Narasimhan and V. Repain, Importance of Epitaxial Strain at a Spin-Crossover Molecule–Metal Interface, J Phys Chem Lett 10, 4103 - 4109 (2019).

  12. Devina Sharma, Gaurav Gautam and Shobhana Narasimhan, A simple descriptor for binding at charge transfer at blue phosphorene - metal interfaces, Applied Surface Science 492, 16 - 22 (2019).

  13. Van Dong Pham, Sukanya Ghosh, F Joucken, M Pelaez-Fernandez, V. Repain, C. Chacon, A. Bellec, Y. Girard, R. Sporken, S. Rousset, Y. J. Dappe, Shobhana Narasimhan and Jerome Lagoute, Selective Control of molecule charge state on graphene using tip-induced electric field and nitrogen doping, npj 2D Materials and Applications 3, 5 (2019).

  14. Nisha Mammen, L Spanu, E C Tyo, B Yang, A Halder, S Seifert, M J Pellin, S Vajda and Shobhana Narasimhan, Using First Principles Calculations to Interpret XANES Experiments: Extracting the Size Dependence of the (p,T) Phase Diagram of Sub-nanometer Cu Clusters in an O2 Environment, J Phys Cond Matt 31, 144002 (2019).

  15. Nisha Mammen and Shobhana Narasimhan, Inducing wetting morphologies and increased reactivities of small Au clusters on doped oxide supports, J. Chem. Phys. 149, 174701 (2018).

  16. 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 98, 144404 (2018).

  17. 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).

  18. 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).

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

  20. 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).

  21. 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).

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

  23. 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).

  24. 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).

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

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

  27. 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).

  28. 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).

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

  30. 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).

  31. 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).

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

  33. 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).

  34. 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).

  35. 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).

  36. 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).

  37. 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).

  38. 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).

  39. 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).

  40. 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).

  41. 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).

  42. 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).

  43. 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).

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

  45. 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).

  46. 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).

  47. 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).

  48. 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).

  49. 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).

  50. 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).

  51. 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).

  52. 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).

  53. 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).

  54. 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).

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

  56. 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).

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

  58. 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).

  59. 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).

  60. 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).

  61. 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).

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

  63. 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).

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

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

  66. 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).

  67. 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).

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

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

  70. 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).

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

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

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

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

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

  76. 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).

  77. 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).

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

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

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

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

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

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