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Issue Date	Title	Author(s)
1994	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
2001-09-22	Ab initio calculations on the anomalous thermal behaviour of fcc(110) surfaces	Narasimhan, Shobhana
2007-06-28	Lifting of Irˆ100‰ reconstruction by CO adsorption: An ab initio study	Ghosh, Prasenjit; Narasimhan, Shobhana; Jenkins, Stephen J; King, David A
2003-01	Exchange–correlation errors at harmonic and anharmonic orders: the case of bulk Cu	Pushpa, Raghani; Narasimhan, Shobhana
2011-10-03	Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods	Odell, Anders; Delin, Anna; Johansson, Borje; Ulman, Kanchan; Narasimhan, Shobhana; Rungger, Ivan; Sanvito, Stefano
2008-06	Effect of coordination on bond properties: A first principles study	Paul, Jaita; Narasimhan, Shobhana
2003-01	Double stripe reconstruction of the Pt(111) surface	Pushpa, Raghani; Narasimhan, Shobhana
1985-06-12	Multipolar polarizabilities and Rydberg states	Krishnagopal, S; Narasimhan, Shobhana; Patil, S H
2008-05-12	Interplay between bonding and magnetism in the binding of NO to Rh clusters	Ghosh, Prasenjit; Pushpa, Raghani; de Gironcoli, Stefano; Narasimhan, Shobhana
2004-09-15	Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As	Pushpa, Raghani; Narasimhan, Shobhana; Waghmare, Umesh