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Results 1-10 of 11 (Search time: 0.001 seconds).
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Issue DateTitleAuthor(s)
2003-01Exchange–correlation errors at harmonic and anharmonic orders: the case of bulk CuPushpa, Raghani; Narasimhan, Shobhana
2008-01-28Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: A first-principles studyKahaly, Mousumi Upadhyay; Ghosh, Prasenjit; Narasimhan, Shobhana; Waghmare, Umesh V
2002-02-01Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGANarasimhan, Shobhana; de Gironcoli, Stefano
2008-01-28Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: A first-principles studyKahaly, Mousumi Upadhyay; Ghosh, Prasenjit; Narasimhan, Shobhana; Waghmare, Umesh V
2016First-principles investigation of cubic BaRuO3: A Hund's metalDasari, Nagamalleswararao; Yamijala, S. R. K. C. Sharma; Jain, Manish; Dasgupta, T. Saha; Moreno, Juana; Jarrell, Mark; Vidhyadhiraja, N. S.
2016Accurate first-principles structures and energies of diversely bonded systems from an efficient density functionalSun, Jianwei; Remsing, Richard C.; Zhang, Yubo; Sun, Zhaoru; Ruzsinszky, Adrienn; Peng, Haowei; Yang, Zenghui; Paul, Arpita; Waghmare, Umesh V.; Wu, Xifan; Klein, Michael L.; Perdew, John P.
2014Effects of edge passivations on the electronic and magnetic properties of zigzag boron-nitride nanoribbons with even and odd-line stone-wales (5-7 pair) defectsYamijala, Sharma S. R. K. C.; Pati, Swapan Kumar
2014Strain induced Z(2) topological insulating state of beta-As2Te3Pal, Koushik; Waghmare, Umesh V.
2014Temperature-dependent stability of stacking faults in Al, Cu and Ni: first-principles analysisBhogra, Meha; Ramamurty, U.; Waghmare, Umesh V.
2014Adsorption and splitting of H2S on 2D-ZnO1-xNy: first-principles analysisKouser, Summayya; Waghmare, Umesh V.; Tit, Nacir

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