129 citations · 261 across the 7 of their papers we have counts for
10 papers · 1 filter
Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study
N. Spallanzani, C. A. Rozzi, D. Varsano +4
We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that…
The vibrational stability and electronic structure of B80 fullerene-like cage
Tunna Baruah, Mark R. Pederson, Rajendra R. Zope
We investigate the vibrational stability and the electronic structure of the proposed icosahedral fullerene-like cage structure of B80 [Szwacki, Sadrzadeh, and Yakobson, Phys. Rev.…
Static dielectric response of icosahedral fullerenes from C60 to C2160 by an all electron density functional theory
Rajendra R. Zope, Tunna Baruah, Mark R. Pederson +1
The static dielectric response of C60, C180, C240, C540, C720, C960, C1500, and C2160 fullerenes is characterized by an all-electron density-functional method. First, the screened…
Polarizabilities of Intermediate Sized Lithium Clusters From Density-Functional Theory
Rajendra R. Zope, Tunna Baruah, Mark R. Pederson
We present a detailed investigation of static dipole polarizability of lithium clusters containing up to 22 atoms. We first build a database of lithium clusters by optimizing sever…
Incommensurate Transverse Anisotropy Induced by Disorder and Spin-Orbit-Vibron Coupling in Mn12-acetate
Kyungwha Park, Mark R. Pederson, Tunna Baruah +7
It has been shown within density-functional theory that in Mn-acetate there are effects due to disorder by solvent molecules and a coupling between vibrational and electroni…
Second-order transverse magnetic anisotropy induced by disorders in the single-molecule magnet Mn12
Kyungwha Park, Tunna Baruah, Noam Bernstein +1
For the single-molecule magnet Mn12, Cornia et al. recently proposed that solvent molecules may cause the quantum tunneling that requires a lower symmetry than S4. However, magneti…