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Pantha, Nurapati ; Ulman, Kanchan ; Narasimhan, Shobhana (2020) Adsorption of methane on single metal atoms supported on graphene: Role of electron back-donation in binding and activation Journal of Chemical Physics, 153 (24). p. 244701. ISSN 0021-9606

Mondal, Manodeep ; Mishra, Chandan K. ; Banerjee, Rajdeep ; Narasimhan, Shobhana ; Sood, A. K. ; Ganapathy, Rajesh (2020) Cooperative particle rearrangements facilitate the self-organized growth of colloidal crystal arrays on strain-relief patterns Science Advances, 6 (10). eaay8418. ISSN 2375-2548

Bouatou, Mehdi ; Mondal, Sourav ; Chacon, Cyril ; Joucken, Frédéric ; Girard, Yann ; Repain, Vincent ; Bellec, Amandine ; Rousset, Sylvie ; Narasimhan, Shobhana ; Sporken, Robert ; Dappe, Yannick J. ; Lagoute, Jérôme (2020) Direct Observation of the Reduction of a Molecule on Nitrogen Pairs in Doped Graphene Nano Letters, 20 (9). pp. 6908-6913. ISSN 1530-6984

ACHARYA, DEBDIPTO ; OJHA, KASINATH ; MAMMEN, NISHA ; DAGAR, PREETI ; MONDAL, SOURAV ; GANGULI, ASHOK K ; NARASIMHAN, SHOBHANA (2020) Enhanced hydrogen evolution reactivity on Mo₂C–Mo₂N composites Bulletin of Materials Science, 43 (1). ISSN 0250-4707

K. R., Pradeep ; Acharya, Debdipto ; Jain, Priyanka ; Gahlot, Kushagra ; Yadav, Anur ; Camellini, Andrea ; Zavelani-Rossi, Margherita ; Cerullo, Giulio ; Narayana, Chandrabhas ; Narasimhan, Shobhana ; Viswanatha, Ranjani (2020) Harvesting Delayed Fluorescence in Perovskite Nanocrystals Using Spin-Forbidden Mn d States ACS Energy Letters, 5 (2). pp. 353-359. ISSN 2380-8195

Sengupta, Debabrata ; Goswami, Sreetosh ; Banerjee, Rajdeep ; Guberman-Pfeffer, Matthew J. ; Patra, Abhijeet ; Dutta, Anirban ; Pramanick, Rajib ; Narasimhan, Shobhana ; Pradhan, Narayan ; Batista, Victor ; Venkatesan, T. ; Goswami, Sreebrata (2020) Size-selective Pt siderophores based on redox active azo-aromatic ligands Chemical Science, 11 (34). pp. 9226-9236. ISSN 2041-6520

Ghosh, Sukanya ; Mammen, Nisha ; Narasimhan, Shobhana (2020) Support work function as a descriptor and predictor for the charge and morphology of deposited Au nanoparticles Journal of Chemical Physics, 152 (14). p. 144704. ISSN 0021-9606

Narasimhan, Shobhana (2020) A handle on the scandal: Data driven approaches to structure prediction APL Materials, 8 (4). 040903. ISSN 2166-532X

Ghosh, Sukanya ; Mammen, Nisha ; Narasimhan, Shobhana (2019) Descriptor for the Efficacy of Aliovalent Doping of Oxides and Its Application for the Charging of Supported Au Clusters Journal of Physical Chemistry C, 123 (32). pp. 19794-19805. ISSN 1932-7447

Mammen, Nisha ; Narasimhan, Shobhana (2019) Diffusion barriers, growth pathways, and scaling relations for small supported metal clusters Journal of Chemical Physics, 151 (14). p. 144709. ISSN 0021-9606

Fourmental, Cynthia ; Mondal, Sourav ; Banerjee, Rajdeep ; Bellec, Amandine ; Garreau, Yves ; Coati, Alessandro ; Chacon, Cyril ; Girard, Yann ; Lagoute, Jérôme ; Rousset, Sylvie ; Boillot, Marie-Laure ; Mallah, Talal ; Enachescu, Cristian ; Barreteau, Cyrille ; Dappe, Yannick J. ; Smogunov, Alexander ; Narasimhan, Shobhana ; Repain, Vincent (2019) Importance of Epitaxial Strain at a Spin-Crossover Molecule–Metal Interface Journal of Physical Chemistry Letters, 10 (14). pp. 4103-4109. ISSN 1948-7185

Pham, Van Dong ; Ghosh, Sukanya ; Joucken, Frédéric ; Pelaez-Fernandez, Mario ; Repain, Vincent ; Chacon, Cyril ; Bellec, Amandine ; Girard, Yann ; Sporken, Robert ; Rousset, Sylvie ; Dappe, Yannick J. ; Narasimhan, Shobhana ; Lagoute, Jérôme (2019) Selective control of molecule charge state on graphene using tip-induced electric field and nitrogen doping npj 2D Materials and Applications, 3 (1). ISSN 2397-7132

Mammen, Nisha ; Spanu, Leonardo ; Tyo, Eric C ; Yang, Bing ; Halder, Avik ; Seifert, Sönke ; Pellin, Michael J ; Vajda, Stefan ; Narasimhan, Shobhana (2019) 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 Journal of Physics: Condensed Matter, 31 (14). p. 144002. ISSN 0953-8984

Sharma, Devina ; Gautam, Gaurav ; Narasimhan, Shobhana (2019) A simple descriptor for binding and charge transfer at blue phosphorene-metal interfaces Applied Surface Science, 492 . pp. 16-22. ISSN 0169-4332

Das, Jayanta ; Biswas, Sananda ; Ulman, Kanchan ; Banerjee, Rajdeep ; Gautam, Gaurav ; Kundu, Asish K. ; Narasimhan, Shobhana ; Menon, Krishnakumar S. R. (2018) Electronic structure of a buried two-dimensional antiferromagnetic layer: Experimental and theoretical investigation of Ag/Cr/Ag(001) Physical Review B: Condensed Matter and Materials Physics, 98 (7). 075137. ISSN 2469-9950

Das, Rajasree ; Debnath, Saikat ; Rao, G. Narsinga ; Narasimhan, Shobhana ; Chou, F. C. (2018) Ferrimagnetic cluster formation due to oxygen vacancies in CaFe₂O_4−δ Physical Review B: Condensed Matter and Materials Physics, 98 (14). ISSN 2469-9950

Mammen, Nisha ; Narasimhan, Shobhana (2018) Inducing wetting morphologies and increased reactivities of small Au clusters on doped oxide supports Journal of Chemical Physics, 149 (17). p. 174701. ISSN 0021-9606

Mammen, Nisha ; Spanu, Leonardo ; Tyo, Eric C. ; Yang, Bing ; Halder, Avik ; Seifert, Sönke ; Pellin, Michael J. ; Vajda, Stefan ; Narasimhan, Shobhana (2018) Reversing Size‐Dependent Trends in the Oxidation of Copper Clusters through Support Effects European Journal of Inorganic Chemistry, 2018 (1). pp. 16-22. ISSN 1434-1948

Zalake, Pratap ; Ghosh, Sukanya ; Narasimhan, Shobhana ; Thomas, K. George (2017) Descriptor-Based Rational Design of Two-Dimensional Self-Assembled Nanoarchitectures Stabilized by Hydrogen Bonds Chemistry of Materials, 29 (17). pp. 7170-7182. ISSN 0897-4756

Mettela, Gangaiah ; Mammen, Nisha ; Joardar, Joydip ; Narasimhan, Shobhana ; Kulkarni, Giridhar U. (2017) Non-FCC rich Au crystallites exhibiting unusual catalytic activity Nano Research, 10 (7). pp. 2271-2279. ISSN 1998-0124

Songkhao, Jittikarn ; Banerjee, Rajdeep ; Debnath, Saikat ; Narasimhan, Shobhana ; Wannaprom, Napaporn ; Vanalabhpatana, Parichatr ; Seriani, Nicola ; Gebauer, Ralph ; Thamyongkit, Patchanita (2017) Structure-property relationship of π-extended boron-dipyrromethene derivatives towards optoelectronic applications Dyes and Pigments, 142 . pp. 558-571. ISSN 0143-7208

Narasimhan, Shobhana (2017) A Tryst with Density: Walter Kohn and Density Functional Theory Resonance - Journal of Science Education, 22 . pp. 731-746. ISSN 0971-8044

Biswas, Sananda ; Narasimhan, Shobhana (2016) Bromine as a Preferred Etchant for Si Surfaces in the Supersaturation Regime: Insights from Calculations of Atomic Scale Reaction Pathways Journal of Physical Chemistry C, 120 (28). pp. 15230-15234. ISSN 1932-7447

Campiglio, Paolo ; Breitwieser, Romain ; Repain, Vincent ; Guitteny, Solène ; Chacon, Cyril ; Bellec, Amandine ; Lagoute, Jérôme ; Girard, Yann ; Rousset, Sylvie ; Sassella, Adele ; Imam, Mighfar ; Narasimhan, Shobhana (2015) Change of cobalt magnetic anisotropy and spin polarization with alkanethiolates self-assembled monolayers New Journal of Physics, 17 (6). 063022. ISSN 1367-2630

Chouhan, Rajiv K. ; Ulman, Kanchan ; Narasimhan, Shobhana (2015) Graphene oxide as an optimal candidate material for methane storage Journal of Chemical Physics, 143 (4). 044704. ISSN 0021-9606

Das, Jayanta ; Biswas, Sananda ; Kundu, Asish K. ; Narasimhan, Shobhana ; Menon, Krishnakumar S. R. (2015) Structure of Cr monolayer on Ag(001): A buried two-dimensional c(2×2)antiferromagnet Physical Review B: Condensed Matter and Materials Physics, 91 (12). ISSN 1098-0121

Mammen, Nisha ; de Gironcoli, Stefano ; Narasimhan, Shobhana (2015) Substrate doping: A strategy for enhancing reactivity on gold nanocatalysts by tuning sp bands Journal of Chemical Physics, 143 (14). p. 144307. ISSN 0021-9606

Narasimhan, Shobhana (2015) Teaching Density Functional Theory Through Experiential Learning In: Proceedings of the XXVI Conference on Computational Physics (CCP2014), 11–14 August 2014, Boston, USA.

Dutta, Debosruti ; Wood, Brandon C. ; Bhide, Shreyas Y. ; Ayappa, K. Ganapathy ; Narasimhan, Shobhana (2014) Enhanced Gas Adsorption on Graphitic Substrates via Defects and Local Curvature: A Density Functional Theory Study Journal of Physical Chemistry C, 118 (15). pp. 7741-7750. ISSN 1932-7447

Ulman, Kanchan ; Bhaumik, Debarati ; Wood, Brandon C. ; Narasimhan, Shobhana (2014) Physical origins of weak H2 binding on carbon nanostructures: Insight from ab initio studies of chemically functionalized graphene nanoribbons Journal of Chemical Physics, 140 (17). p. 174708. ISSN 0021-9606

Ulman, Kanchan ; Narasimhan, Shobhana (2014) Point defects in twisted bilayer graphene: A density functional theory study Physical Review B: Condensed Matter and Materials Physics, 89 (24). ISSN 1098-0121

Ulman, Kanchan ; Narasimhan, Shobhana ; Delin, Anna (2014) Tuning spin transport properties and molecular magnetoresistance through contact geometry Journal of Chemical Physics, 140 (4). 044716. ISSN 0021-9606

Marathe, Madhura ; Díaz-Ortiz, Alejandro ; Narasimhan, Shobhana (2013) Ab initioand cluster expansion study of surface alloys of Fe and Au on Ru(0001) and Mo(110): Importance of magnetism Physical Review B: Condensed Matter and Materials Physics, 88 (24). ISSN 1098-0121

Ulman, Kanchan ; Sathiyanarayanan, Rajesh ; Pandey, R. K. ; Murali, K. V. R. M. ; Narasimhan, Shobhana (2013) Dielectric properties of Si3−ξGeξN4 and Si3−ξCξN4: A density functional study Journal of Applied Physics, 113 (23). p. 234102. ISSN 0021-8979

Ulman, Kanchan ; Imam, Mighfar ; Narasimhan, Shobhana ; Odell, Anders ; Delin, Anna (2013) Theoretical Study of Spin Conduction in the Ni/DTE/Ni Nanohybrid Nano Hybrids, 4 . pp. 1-20. ISSN 2234-9871

Biswas, Sananda ; Deshpande, Sadanand V. ; Dunn, Derren N. ; Narasimhan, Shobhana (2013) Tuning patterning conditions by co-adsorption of gases: Br₂ and H₂ on Si(001) Journal of Chemical Physics, 139 (18). p. 184713. ISSN 0021-9606

Wood, Brandon C. ; Bhide, Shreyas Y. ; Dutta, Debosruti ; Kandagal, Vinay S. ; Pathak, Amar Deep ; Punnathanam, Sudeep N. ; Ayappa, K. G. ; Narasimhan, Shobhana (2012) Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study Journal of Chemical Physics, 137 (5). 054702. ISSN 0021-9606

Marathe, Madhura ; Lagoute, Jérôme ; Repain, Vincent ; Rousset, Sylvie ; Narasimhan, Shobhana (2012) Spin-polarized surface states on Fe-deposited Au(111) surface: A theoretical study Surface Science, 606 (11-12). pp. 950-955. ISSN 0039-6028

Miao, Mao-Sheng ; Kurzman, Joshua A. ; Mammen, Nisha ; Narasimhan, Shobhana ; Seshadri, Ram (2012) Trends in the Electronic Structure of Extended Gold Compounds: Implications for Use of Gold in Heterogeneous Catalysis Inorganic Chemistry, 51 (14). pp. 7569-7578. ISSN 0020-1669

Odell, Anders ; Delin, Anna ; Johansson, Börje ; Ulman, Kanchan ; Narasimhan, Shobhana ; Rungger, Ivan ; Sanvito, Stefano (2011) Comparison betweens- andd-electron mediated transport in a photoswitching dithienylethene molecule usingab initiotransport methods Physical Review B: Condensed Matter and Materials Physics, 84 (16). ISSN 1098-0121

Delga, Alexandre ; Lagoute, Jérôme ; Repain, Vincent ; Chacon, Cyril ; Girard, Yann ; Marathe, Madhura ; Narasimhan, Shobhana ; Rousset, Sylvie (2011) Electronic properties of Fe clusters on a Au(111) surface Physical Review B: Condensed Matter and Materials Physics, 84 (3). ISSN 1098-0121

NARASIMHAN, SHOBHANA ; PUSHPA, RAGHANI (2011) Honeycombs, Triangles And Bright Stars: The Adatom-induced Reconstruction of PT(111) In: Proceedings of the International Conference, 4-8 March 2002, Puri, India.

Imam, Mighfar ; Narasimhan, Shobhana (2011) Magnetism of surface alloys of the type MxN1−x/Rh(111) Journal of Magnetism and Magnetic Materials, 323 (14). pp. 1873-1881. ISSN 0304-8853

Mehendale, S. ; Marathe, Madhura ; Girard, Y. ; Repain, V. ; Chacon, C. ; Lagoute, J. ; Rousset, S. ; Narasimhan, Shobhana (2011) Prediction of reconstruction in heteroepitaxial systems using the Frenkel-Kontorova model Physical Review B: Condensed Matter and Materials Physics, 84 (19). ISSN 1098-0121

Mammen, Nisha ; Narasimhan, Shobhana ; de Gironcoli, Stefano (2011) Tuning the Morphology of Gold Clusters by Substrate Doping Journal of the American Chemical Society, 133 (9). pp. 2801-2803. ISSN 0002-7863

Prévot, G. ; Girard, Y. ; Repain, V. ; Rousset, S. ; Coati, A. ; Garreau, Y. ; Paul, Jaita ; Mammen, Nisha ; Narasimhan, Shobhana (2010) Elastic displacements and step interactions on metallic surfaces: Grazing-incidence x-ray diffraction andab initiostudy of Au(332) Physical Review B: Condensed Matter and Materials Physics, 81 (7). ISSN 1098-0121

Hatt, Alison J. ; Melot, Brent C. ; Narasimhan, Shobhana (2010) Harmonic and anharmonic properties of Fe and Ni: Thermal expansion, exchange-correlation errors, and magnetism Physical Review B: Condensed Matter and Materials Physics, 82 (13). ISSN 1098-0121

Mehendale, S. ; Girard, Y. ; Repain, V. ; Chacon, C. ; Lagoute, J. ; Rousset, S. ; Marathe, Madhura ; Narasimhan, Shobhana (2010) Ordered Surface Alloy of Bulk-Immiscible Components Stabilized by Magnetism Physical Review Letters, 105 (5). ISSN 0031-9007

Pushpa, Raghani ; Ghosh, Prasenjit ; Narasimhan, Shobhana ; de Gironcoli, Stefano (2009) Effective coordination as a predictor of adsorption energies: A model study of NO on Rh(100) and Rh/MgO(100) surfaces Physical Review B: Condensed Matter and Materials Physics, 79 (16). ISSN 1098-0121

Ghosh, Prasenjit ; Pushpa, Raghani ; de Gironcoli, Stefano ; Narasimhan, Shobhana (2009) Effective coordination number: A simple indicator of activation energies for NO dissociation on Rh(100) surfaces Physical Review B: Condensed Matter and Materials Physics, 80 (23). ISSN 1098-0121

Marathe, Madhura ; Imam, Mighfar ; Narasimhan, Shobhana (2009) Elastic and chemical contributions to the stability of magnetic surface alloys on Ru(0001) Physical Review B: Condensed Matter and Materials Physics, 79 (8). ISSN 1098-0121

Marathe, Madhura ; Imam, Mighfar ; Narasimhan, Shobhana (2009) Mixing and magnetic properties of surface alloys: The role of the substrate Applied Surface Science, 256 (2). pp. 449-454. ISSN 0169-4332

Imam, Mighfar ; Marathe, Madhura ; Narasimhan, Shobhana (2009) Ni_xPt_1−x/Rh(111): A stable surface alloy with enhanced magnetic moments Solid State Communications, 149 (13-14). pp. 559-563. ISSN 0038-1098

Pushpa, Raghani ; Waghmare, Umesh ; Narasimhan, Shobhana (2008) Bond stiffening in small nanoclusters and its consequences for mechanical and thermal properties Physical Review B: Condensed Matter and Materials Physics, 77 (4). ISSN 1098-0121

Imam, Mighfar ; Marathe, Madhura ; Narasimhan, Shobhana (2008) Competition between elastic and chemical effects in the intermixing of Co and Ag on Rh(111) Journal of Chemical Sciences, 120 (6). pp. 621-626. ISSN 0974-3626

Paul, Jaita ; Narasimhan, Shobhana (2008) Effect of coordination on bond properties: A first principles study Bulletin of Materials Science, 31 (3). pp. 569-572. ISSN 0250-4707

Ghosh, Prasenjit ; Pushpa, Raghani ; de Gironcoli, Stefano ; Narasimhan, Shobhana (2008) Interplay between bonding and magnetism in the binding of NO to Rh clusters Journal of Chemical Physics, 128 (19). p. 194708. ISSN 0021-9606

Kahaly, Mousumi Upadhyay ; Ghosh, Prasenjit ; Narasimhan, Shobhana ; Waghmare, Umesh V. (2008) Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: A first-principles study Journal of Chemical Physics, 128 (4). 044718. ISSN 0021-9606

Ghosh, Prasenjit ; Narasimhan, Shobhana ; Jenkins, Stephen J. ; King, David A. (2007) Lifting of Ir{100} reconstruction by CO adsorption: An ab initio study Journal of Chemical Physics, 126 (24). p. 244701. ISSN 0021-9606

Aravindh, Assa ; Arkundato, Artoto ; Barman, Sonali ; Baroni, Stefano ; Bhargava, B.L. ; Chandrakumar, K.R.S. ; Chen, Wei ; Cherian, Roby ; Corso, Andrea Dal ; Datta, Soumendu ; de Gironcoli, Stefano ; Dhayal, Suman S. ; Dixit, Alok Kumar ; Dutta, Sudipta ; D’yachkov, Pavel ; Floare, Calin Gabriel ; Ganguli, Nirmal ; Ganguly, Shreemoyee ; Gebauer, Ralph ; Ghosh, Saurabh ; Giannozzi, Paolo ; Govind, . ; Hatt, Alison J. ; Hembram, K.P.S.S. ; Imam, Mighfar ; Jayalakshmi, V. ; Jayanthi, C.S. ; Kelkar, Tuhina ; Anil Kumar, . ; Lee, Jun Hee ; Lee, Mal-Soon ; Lonappan, Dayana ; Mahadevan, Priya ; Mallajosyula, Sairam Swaroop ; Marathe, Madhura ; Marzari, Nicola ; Melot, Brent ; Miller, Nicholas ; Morrone, Joseph ; Nanavati, Sachin ; Nanayakkara, Asiri ; Nandi, Prithwish Kumar ; Narasimhan, Shobhana ; Natarajan, Bhaarati ; Parvin, Fahmida ; Paul, Sujata ; Pradhan, Kalpataru ; Praveena, G. ; Prasad, Dasari L.V.K. ; Poswal, Himanshu K. ; Pujari, Bhalchandra ; Pushpa, Raghani ; Reddy, K. Hari Krishna ; Saha, Srijan Kumar ; Sbraccia, Carlo ; Scandolo, Sandro ; Seal, Prasenjit ; Shafai, Ghazal S. ; Shanavas, K.V. ; Simrall, James O.H. ; Srirangarajan, Aarti ; Srivastava, Vipul ; Talati, Mina K. ; Tantirungrotechai, Yuthana ; Tarafder, Kartick ; Thomas, Tiju ; Uthayathasan, T. (2007) Si_xC_1−xO₂ alloys: A possible route to stabilize carbon-based silica-like solids? Solid State Communications, 144 (7-8). pp. 273-276. ISSN 0038-1098

Bhattacharjee, Joydeep ; Narasimhan, Shobhana ; Waghmare, Umesh (2006) Distribution of Electron Charge Centres: A Picture of Bonding Based on Geometric Phases arXiv Publications . p. 12468.

Narasimhan, Shobhana (2004) Stress, strain, and charge transfer in Ag/Pt(111): A test of continuum elasticity theory Physical Review B: Condensed Matter and Materials Physics, 69 (4). ISSN 1098-0121

Pushpa, Raghani ; Narasimhan, Shobhana ; Waghmare, Umesh (2004) Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As Journal of Chemical Physics, 121 (11). pp. 5211-5220. ISSN 0021-9606

Pushpa, Raghani ; Narasimhan, Shobhana (2003) Double stripe reconstruction of the Pt(111) surface Bulletin of Materials Science, 26 (1). pp. 91-96. ISSN 0250-4707

Narasimhan, Shobhana ; De Gironcoli, Stefano (2003) Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu Bulletin of Materials Science, 26 (1). pp. 75-78. ISSN 0250-4707

Pushpa, Raghani ; Narasimhan, Shobhana (2003) Reconstruction of Pt(111) and domain patterns on close-packed metal surfaces Physical Review B, 67 (20). ISSN 0163-1829

Narasimhan, Shobhana (2002) Ab initio lattice dynamics of Ag(110) Surface Science, 496 (3). pp. 331-344. ISSN 0039-6028

Narasimhan, Shobhana ; de Gironcoli, Stefano (2002) Ab initiocalculation of the thermal properties of Cu: Performance of the LDA and GGA Physical Review B, 65 (6). ISSN 0163-1829

Pushpa, Raghani ; Narasimhan, Shobhana (2002) Stars and stripes. Nanoscale misfit dislocation patterns on surfaces Pure and Applied Chemistry, 74 (9). pp. 1663-1671. ISSN 0033-4545

Narasimhan, Shobhana (2001) Ab initio calculations on the anomalous thermal behaviour of fcc(110) surfaces Applied Surface Science, 182 (3-4). pp. 293-296. ISSN 0169-4332

Narasimhan, Shobhana (2001) Reversed anisotropies and thermal contraction of fcc (110) surfaces Physical Review B, 64 (12). ISSN 0163-1829

Narasimhan, Shobhana (2001) Surprises in the Physics of Metal Surfaces Journal of the Indian Institute of Science, 81 (1). ISSN 0970-4140

Narasimhan, S. (1998) Phonon softening and the anomalous thermal expansion of Ag(111) Surface Science, 417 (2-3). L166-L172. ISSN 0039-6028

Narasimhan, Shobhana ; Scheffler, Matthias (1997) A Model for the Thermal Expansion of Ag(111) and other Metal Surfaces Zeitschrift fuer Physikalische Chemie, 202 (1-2). pp. 253-262. ISSN 0942-9352

Narasimhan, Shobhana ; Davenport, James W. (1995) Ab initiostudy of polytetrahedral packing: The Al-Mg system Physical Review B, 51 (1). pp. 659-662. ISSN 0163-1829

Davenport, J. W. ; Chetty, N. ; Marr, R. B. ; Narasimhan, S. ; Pasciak, J. E. ; Peierls, R. F. ; Weinert, M. (1994) First Principles Pseudopotential Calculations on Aluminum and Aluminum Alloys In: Fall meeting of the Minerals, Metals and Materials Society: physical metallurgy and materials, 17-21 Oct 1993, Pittsburgh, PA.

Narasimhan, Shobhana ; Vanderbilt, David (1992) Elastic stress domains and the herringbone reconstruction on Au(111) Physical Review Letters, 69 (10). pp. 1564-1567. ISSN 0031-9007

Narasimhan, Shobhana ; Vanderbilt, David (1991) Anharmonic self-energies of phonons in silicon Physical Review B, 43 (5). pp. 4541-4544. ISSN 0163-1829

Vanderbilt, David ; Taole, S. H. ; Narasimhan, Shobhana (1989) Anharmonic Elastic and Phonon Properties of Si Physical Review B: Condensed Matter and Materials Physics, 40 . p. 5657. ISSN 1098-0121

Krishnagopal, S. ; Narasimhan, S. ; Patil, S. H. (1985) Multipolar polarizabilities and Rydberg states Journal of Chemical Physics, 83 (11). pp. 5772-5777. ISSN 0021-9606