129 citations · 371 across the 10 of their papers we have counts for
Showing 2002Show all
3 papers · 1 filter
cond-mat.mtrl-sci2002
Electronic structure and magnetic anisotropy of the [Co_4(hmp)_4(CH_3OH)_4Cl_4] molecule
Tunna Baruah, Mark R. Pederson
Accurate density-functional based calculations have been performed on the Co_4(hmp)_4(CH_3OH)_4Cl_4 molecular magnet where hmp is deprotonated hydroxymethyl pyridine. In addition t…
cond-mat.mtrl-sci2002
Stability, Electronic Structure and Vibrational Modes of Ti_8C_12 Dimer
Tunna Baruah, Mark R. Pederson
We present our density functional results of the geometry, electronic structure and dissociation energy of Ti_8C_12 dimer. We show that as opposed to the currently held view that T…
cond-mat.mtrl-sci2002
Predicted Infrared and Raman Spectra for Neutral Ti_8C_12 Isomers
Tunna Baruah, Mark R. Pederson, M. L. Lyn +1
Using a density-functional based algorithm, the full IR and Raman spectra are calculated for the neutral Ti_8C_12 cluster assuming geometries of Th, Td, D2d and C3v symmetry. The T…