S. N. Khanna
Philip Morris USA
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Publication
Featured researches published by S. N. Khanna.
Journal of Chemical Physics | 2012
J. Ulises Reveles; Andreas M. Köster; Patrizia Calaminici; S. N. Khanna
First-principle generalized gradient corrected density functional calculations have been performed to study the stability of cationic and anionic Pd(13) (+∕-), and neutral Pd(13)O(2) clusters. It is found that while cationic Pd(13) (+) favors a C(s) geometry similar to the neutral Pd(13), both anionic Pd(13)(-) and neutral Pd(13)O(2) favor a compact ~I(h) structure. A detailed analysis of the electronic structure shows that the stabilization of the delocalized 1P and 2P cluster orbitals, and the hybridization of the 1D orbitals with the oxygen atomic p orbitals play an important role in the energetic ordering of C(s) and ~I(h) isomers. A structural oscillation is predicted during an oxidation/reduction cycle of Pd(13) in which small energy barriers between 0.3 and 0.4 eV are involved.
Archive | 2004
Budda V. Reddy; Firooz Rasouli; Mohammad R. Hajaligol; S. N. Khanna
Archive | 2005
Budda V. Reddy; Firooz Rasouli; Mohammad R. Hajaligol; S. N. Khanna
Archive | 2006
Anil K. Kandalam; Puru Jena; S. N. Khanna; Bappa Chatterjee; B. V. Chinnappa Reddy
Archive | 2002
Budda V. Reddy; Seetharama C. Deevi; S. N. Khanna
Bulletin of the American Physical Society | 2012
Victor M. Medel-Juarez; J. Ulises Reveles; S. N. Khanna; Vikas Chauhan; Prasenjit Sen
Archive | 2011
Debesh R. Roy; Jose Ulises Reveles; S. Vincent Ong; S. N. Khanna; Andres M. Koster; Patrizia Calaminici
Bulletin of the American Physical Society | 2011
Victor M. Medel; J. Ulises Reveles; Arthur C. Reber; M.C. Qian; S. N. Khanna
Bulletin of the American Physical Society | 2011
Debesh R. Roy; J. Ulises Reveles; S. Vincent Ong; S. N. Khanna; A.M. K "oster; Patrizia Calaminici
Archive | 2010
Debesh R. Roy; Jose Ulises Reveles; S. N. Khanna; Andreas M. Köster