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Browsing by Author Narasimhan, Shobhana

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Issue DateTitleAuthor(s)
2002-02-01Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGANarasimhan, Shobhana; de Gironcoli, Stefano
2001-09-22Ab initio calculations on the anomalous thermal behaviour of fcc(110) surfacesNarasimhan, Shobhana
2002-01-10Ab initio lattice dynamics of Ag(110)Narasimhan, Shobhana
2002-01-10Ab initio lattice dynamics of Ag(110)Narasimhan, Shobhana
1995-01-01An ab initio study of polytetrahedral packing: the Al-Mg systemNarasimhan, Shobhana; Davenport, James W
1989-09-15Anharmonic Elastic and Phonon Properties of SiVanderbilt, D; Taole, S H; Narasimhan, Shobhana
1991-02-15Anharmonic self energies of phonons in siliconNarasimhan, Shobhana; Vanderbilt, David
2008-01Bond stiffening in small nanoclusters and its consequences for mechanical and thermal propertiesPushpa, Raghani; Waghmare, Umesh; Narasimhan, Shobhana
2016Bromine as a Preferred Etchant for Si Surfaces in the Supersaturation Regime: Insights from Calculations of Atomic Scale Reaction PathwaysBiswas, Sananda; Narasimhan, Shobhana
2015Change of cobalt magnetic anisotropy and spin polarization with alkanethiolates self-assembled monolayersCampiglio, Paolo; Breitwieser, Romain; Repain, Vincent; Guitteny, Solene; Chacon, Cyril; Bellec, Amandine; Lagoute, Jerome; Girard, Yann; Rousset, Sylvie; Sassella, Adele; Imam, Mighfar; Narasimhan, Shobhana
2011-10-03Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methodsOdell, Anders; Delin, Anna; Johansson, Borje; Ulman, Kanchan; Narasimhan, Shobhana; Rungger, Ivan; Sanvito, Stefano
2008-11Competition between elastic and chemical effects in the intermixing of Co and Ag on Rh(111)Imam, Mighfar; Marathe, Madhura; Narasimhan, Shobhana
2008-11Competition between elastic and chemical effects in the intermixing of Co and Ag on Rh(111)Imam, Mighfar; Marathe, Madhura; Narasimhan, Shobhana
2018Density functional theory and descriptor-based strategies for tailoring the properties of nanomaterialsNarasimhan, Shobhana; Ghosh, Sukanya
2014Density functional theory based strategies for tailoring the magnetic and morphological properties of surfacesNarasimhan, Shobhana; Biswas, Sananda
2023-07Density functional theory calculations of doped, alloyed, and heterostructure systemsNarasimhan, Shobhana; Das, Arpan
2012Density functional theory study of structural and magnetic properties of low dimensionalNarasimhan, Shobhana; Imam, Mighfar
2003-01Double stripe reconstruction of the Pt(111) surfacePushpa, Raghani; Narasimhan, Shobhana
2003-01Double stripe reconstruction of the Pt(111) surfacePushpa, Raghani; Narasimhan, Shobhana
2008-06Effect of coordination on bond properties: A first principles studyPaul, Jaita; Narasimhan, Shobhana
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