302 citations · 569 across the 12 of their papers we have counts for
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Theoretical infra-red, Raman, and Optical spectra of the B36N36 cage
Rajendra R. Zope, Tunna Baruah, Mark R. Pederson +1
The B36N36 fullerene-like cage structure was proposed as candidate structure for the single-shell boron-nitride cages observed in electron-beam irradiation experiment. We have perf…
Stability of As [n=4, 8, 20, 28, 32, 36, 60] Cage Structures
Tunna Baruah, Mark R. Pederson, Rajendra R. Zope +1
We present all-electron density functional study of the geometry, electronic structure, vibrational modes, polarizabilities as well as the infrared and Raman spectra of fullerene-l…
Molecular structures and vibrations of neutral and anionic CuOx (x = 1-3,6) clusters
Tunna Baruah, Rajendra R. Zope, Mark R. Pederson
We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functio…