Browsing by Author Narasimhan, Shobhana

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Issue DateTitleAuthor(s)
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
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
2008-06Effect of coordination on bond properties: A first principles studyPaul, Jaita; Narasimhan, Shobhana
2009-04Effective coordination as a predictor of adsorption energies: A model study of NO on Rh(100) and Rh/MgO(100) surfacesPushpa, Raghani; Ghosh, Prasenjit; Narasimhan, Shobhana; de Gironcoli, Stefano
2009-12Effective coordination number: A simple indicator of activation energies for NO dissociation on Rh(100) surfacesGhosh, Prasenjit; Pushpa, Raghani; de Gironcoli, Stefano; Narasimhan, Shobhana
2009-02Elastic and chemical contributions to the stability of magnetic surface alloys on Ru(0001)Marathe, Madhura; Imam, Mighfar; Narasimhan, Shobhana
2010-02Elastic displacements and step interactions on metallic surfaces: Grazing-incidence x-ray diffraction and ab initio study of Au(332)Prevot, G; Girard, Y; Repain, V; Rousset, S; Coati, A; Garreau, Y; Paul, Jaita; Mammen, Nisha; Narasimhan, Shobhana
1992-09-07Elastic-Stress Domains and the Herringbone Reconstruction on Au(111)Narasimhan, Shobhana; Vanderbilt, David
2011-07-21Electronic properties of Fe clusters on a Au(111) surfaceDelga, Alexandre; Lagoute, Jerome; Repain, Vincent; Chacon, Cyril; Girard, Yann; Marathe, Madhura; Narasimhan, Shobhana; Rousset, Sylvie
2014Enhanced Gas Adsorption on Graphitic Substrates via Defects and Local Curvature: A Density Functional Theory StudyDutta, Debosruti; Wood, Brandon C.; Bhide, Shreyas Y.; Ayappa, K. Ganapathy; Narasimhan, Shobhana
2003-01Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk CuNarasimhan, Shobhana; De Gironcoli, Stefano
2003-01Exchange–correlation errors at harmonic and anharmonic orders: the case of bulk CuPushpa, Raghani; Narasimhan, Shobhana