Publications

  1. Smooth scaling of valence electronic properties in fullerenes: from one carbon atom, to C60, to graphene

    G. R. Lewis, W.E. Bunting, R. R. Zope, B. I. Dunlap, and J. C. Ellenbogen, Physical Review A (Accepted 2013).

     

  2. Effect of Geometrical Orientation on the Charge-Transfer Energetics of Supramolecular (tetraphenyl)-porphyrin/C60 Dyads 

    Marco Olguin, and Rajendra R. Zope, and Tunna Baruah, Journal of Chemical Physics 138, 074306 (2013).

     

  3. Charge transfer excitation energies by perturbative delta self consistent method

    Tunna Baruah, Marco Olguin, and Rajendra R. Zope, Journal of Chemical Physics 137, 084316 (2012).

     

  4. Charge transfer excitation energies in cofacial porphyrin fullerene complexes

    Rajendra R. Zope, Marco Olguin, and Tunna Baruah, Journal of Chemical Physics 137, 084317 (2012).

     

  5. Low-lying planar isomers of neutral and charged B22 clusters

    B. C. Hikmat, T. Baruah and Rajendra R. Zope, Journal of Physics: At. Mol. Opt. Phys. 45, 225101 (2012).

     

  6. Geometry and electronic structure of neutral and charged B21 clusters

    Ruben Casillas, Tunna Baruah, and Rajendra R. Zope Chemical Physics Letters, 557, 15 (2013).

     

  7. Equivalence of Electron-Vibration Interaction and Charge-Induced Force Variations: A New O(1) Approach to an Old Problem

    B. J. Powell, M. R. Pederson and Tunna Baruah, Crystal, 2, 236-247 (2012).

     

  8. Calcium coated B80 fullerene: A study on various coating configurations of B80

    Marco Olguin, Tunna Baruah, Rajendra R. Zope, Chemical Physics Letters, 514,66 (2011).

     

  9. Snub boron nanostructures: Chiral fullerenes, nanotubes and planar sheet ;

    Rajendra R. Zope and T. Baruah, Chemical Physics Letters, 501, 193 (2011).

     

  10. Optical excitation energies, Stokes shift and spin-splitting of C24H72Si14 from numerical and analytic density-functional theory

    Rajendra R. Zope, T. Baruah, S. L. Richardson, M. R. Pederson and B. I. Dunlap, The Journal of Chemical Physics, 133, 034301 (2010).

     

  11. Tuning molecule-mediated spin coupling in bottom-up fabricated vanadium-TCNE nanostructures

    D. Wegner, R. Yamachika, X. Zhang, Y. Wang, Tunna Baruah, Mark R. Pederson, B. M. Bartlett, Jeffery R. Long, and Michel F. Chromie, Physical Review Letters 103, 087205 (2009).

     

  12. Boron fullerenes: From B$_{80}$ to hole doped boron sheets

    R. R. Zope, Tunna Baruah, K. C. Lau, A Y. Liu, M. R. Pederson and B. I. Dunlap, Physical Review B (Rapid Communications) 79, 161403(R) (2009).

     

  13. DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C60 Molecular Triad

    Tunna Baruah and Mark R. Pederson, J. Chem. Theory and Comp. 5, 834 (2009).

     

  14. Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study

    N. Spallanzani, C. A. Rozzi, D. Varsano, T. Baruah, M. R. Pederson, F. Manghi and A. Rubio,(Journal of Physical Chemistry B (Letter), Journal of Physical Chemistry B 113, 5345 (2009)

     

  15. Dipole polarizability of isovalent carbon and boron cages and fullerenes

    Rajendra R. Zope and Tunna Baruah, Physical Review B 80, 033410 (2009).

     

  16. Vibrational stability and electronic structure of a B80 fullerene

    Tunna Baruah, M. R. Pederson and Rajendra R. Zope, Phys. Rev. B 78, 045408 (2008)

     

  17. Static dipole polarizability of icosahedral carbon fullerenes from C60 to C2160 by an all electron density functional theory

    R. R. Zope, Tunna Baruah, M. R. Pederson and B. I. Dunlap, Phys. Rev. B 77, 115452 (2008)

     

  18. Comparative study of unscreened and screened molecular static linear polarizability in the Hartree-Fock, hybrid-density functional, and density functional models

    R. R. Zope, Tunna Baruah, M. R. Pederson and B. I. Dunlap, International Journal of Quantum Chemistry, 108, 307 (2008); arXiv:0701466v2

     

  19. Polarizabilities of intermediate sized lithium clusters from density functional theory

    R. R. Zope, Tunna Baruah, and M. R. Pederson, Accepted for publication in Journal of Computational Methods in Sciences and Engineering; arXiv:0706.0555

     

  20. Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triad

    Tunna Baruah and M. R. Pederson, Journal of Chemical Physics, 125, 164706 (2006).
    This paper was also selected for November 1, 2006 issue of Virtual Journal of Biological Physics Research.

     

  21. Toward the control of the magnetic anisotropy energy of FeII cubes: A DFT study

    J. Ribas-Arino, Tunna Baruah, and M. R. Pederson, Journal of American Chemical Society, 128, 9497 (2006).