• Tuning spin transport properties and molecular magnetoresistance through contact geometry 

  Ulman, Kanchan; Narasimhan, Shobhana; Delin, Anna (American Institute of Physics, 2014)

  Molecular spintronics seeks to unite the advantages of using organic molecules as nanoelectronic components, with the benefits of using spin as an additional degree of freedom. For technological applications, an important ...
• Point defects in twisted bilayer graphene: A density functional theory study 

  Ulman, Kanchan; Narasimhan, Shobhana (American Physical Society, 2014)

  We have used ab initio density functional theory, incorporating van der Waals corrections, to study twisted bilayer graphene (TBLG) where Stone-Wales defects or monovacancies are introduced in one of the layers. We compare ...
• Physical origins of weak H-2 binding on carbon nanostructures: Insight from ab initio studies of chemically functionalized graphene nanoribbons 

  Ulman, Kanchan; Bhaumik, Debarati; Wood, Brandon C.; Narasimhan, Shobhana (American Institute of Physics, 2014)

  We have performed ab initio density functional theory calculations, incorporating London dispersion corrections, to study the absorption of molecular hydrogen on zigzag graphene nanoribbons whose edges have been functionalized ...
• India: shed the bad science image 

  Narasimhan, Shobhana (Nature Publishing Group, 2014)
• Enhanced Gas Adsorption on Graphitic Substrates via Defects and Local Curvature: A Density Functional Theory Study 

  Dutta, Debosruti; Wood, Brandon C.; Bhide, Shreyas Y.; Ayappa, K. Ganapathy; Narasimhan, Shobhana (American Chemical Society, 2014)

  Using van-der-Waals-corrected density functional theory calculations, we explore the possibility of engineering the local structure and morphology of high-surface-area graphene-derived materials to improve the uptake of ...
• Bromine as a Preferred Etchant for Si Surfaces in the Supersaturation Regime: Insights from Calculations of Atomic Scale Reaction Pathways 

  Biswas, Sananda; Narasimhan, Shobhana (American Chemical Society, 2016)

  Etching of semiconductors by halogens is of vital importance in device manufacture. A greater understanding of the relevant processes at the atomistic level can help determine optimal conditions for etching to be carried ...
• Substrate doping: A strategy for enhancing reactivity on gold nanocatalysts by tuning sp bands 

  Mammen, Nisha; de Gironcoli, Stefano; Narasimhan, Shobhana (American Institute of Physics, 2015)

  We suggest that the reactivity of Au nanocatalysts can be greatly increased by doping the oxide substrate on which they are placed with an electron donor. To demonstrate this, we perform density functional theory calculations ...
• Graphene oxide as an optimal candidate material for methane storage 

  Chouhan, Rajiv K.; Ulman, Kanchan; Narasimhan, Shobhana (American Institute of Physics, 2015)

  Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that ...
• Change of cobalt magnetic anisotropy and spin polarization with alkanethiolates self-assembled monolayers 

  Campiglio, Paolo; Breitwieser, Romain; Repain, Vincent; Guitteny, Solene; Chacon, Cyril; Bellec, Amandine; Lagoute, Jerome; Girard, Yann; Rousset, Sylvie; Sassella, Adele; Imam, Mighfar; Narasimhan, Shobhana (IOP Publishing Ltd, 2015)

  We demonstrate that the deposition of a self-assembled monolayer of alkanethiolates on a 1 nm thick cobalt ultrathin film grown on Au(111) induces a spin reorientation transition from in-plane to out-of-plane magnetization. ...
• Structure of Cr monolayer on Ag(001): A buried two-dimensional c(2 x 2) antiferromagnet 

  Das, Jayanta; Biswas, Sananda; Kundu, Asish K.; Narasimhan, Shobhana; Menon, Krishnakumar S. R. (American Physical Society, 2015)

  The growth, morphology, and magnetic structure of ultrathin Cr films grown on a Ag(001) substrate are studied using low-energy electron diffraction (LEED), angle-resolved photoemission spectroscopy (ARPES), and ab initio ...
• First Principles Pseudopotential Calculations on Aluminum and Aluminum Alloys 

  Davenport, J W; Chetty, N; Marr, R B; Narasimhan, Shobhana; Pasciak, J E; Peierls, R F; Weinert, M (Brookhaven National Laboratory, 1994)

  Recent advances in computational techniques have led to the possibility of performing first principles calculations of the energetics of alloy formation on systems involving several hundred atoms. This includes impurity ...
• Anharmonic Elastic and Phonon Properties of Si 

  Vanderbilt, D; Taole, S H; Narasimhan, Shobhana (American Physical Society, 1989-09-15)

  A unified framework is suggested for the discussion of anharmonic phonon coupling constants and anharmonic elastic constants in diamond-structure materials. A summary is given, within this framework, of those anharmonic ...
• Prediction of reconstruction in heteroepitaxial systems using the Frenkel-Kontorova model 

  Mehendale, S; Marathe, Madhura; Girard, Y; Repain, V; Chacon, C; Lagoute, J; Rousset, S; Narasimhan, Shobhana (American Physical Society, 2011)

  Many heteroepitaxial metal-on-metal systems reconstruct into patterns of alternating domains of stacking faults separated by partial misfit dislocations. Here, we use two approaches to investigate the question of whether ...
• A model for the thermal expansion of Ag(111) and other metal surfaces 

  Narasimhan, Shobhana; Scheffler, Matthais (R Oldenbourg Verlag, 1997)

  We develop a model to study the thermal expansion of surfaces, wherein phonon frequencies are obtained from ab initio total energy calculations. Anharmonic effects are treated exactly in the direction normal to the surface, ...
• Ab initio lattice dynamics of Ag(110) 

  Narasimhan, Shobhana (Elsevier Science BV, 2002-01-10)

  The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model ...
• Ab initio calculations on the anomalous thermal behaviour of fcc(110) surfaces 

  Narasimhan, Shobhana (Elsevier Science BV, 2001-09-22)

  The interrelationship between surface structure and vibrations is explored for the case of unreconstructed (1 1 0) surfaces of face-centered-cubic (fcc) metals, which show anomalous thermal behavior in the anisotropies of ...
• Double stripe reconstruction of the Pt(111) surface 

  Pushpa, Raghani; Narasimhan, Shobhana (Indian Academy Of Sciences, 2003-01)

  We have studied the reconstruction of the Pt(111) surface theoretically, using a 2D generalization of the Frenkel-Kontorova model. The parameters in the model are obtained by performing ab initio density functional theory ...
• Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: A first-principles study 

  Kahaly, Mousumi Upadhyay; Ghosh, Prasenjit; Narasimhan, Shobhana; Waghmare, Umesh V (American Institute of Physics, 2008-01-28)

  We have studied the structural, elastic, and optical properties of selenium nanowires, as well as bulk selenium, by performing first-principles density functional theory calculations. The nanowires are structurally similar ...
• Ab initio lattice dynamics of Ag(110) 

  Narasimhan, Shobhana (Elsevier Science BV, 2002-01-10)

  The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model ...
• Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu 

  Narasimhan, Shobhana; De Gironcoli, Stefano (Indian Academy of Sciences, 2003-01)

  As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of the errors introduced by currently popular approximate ...

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