Tunna BaruahTunna Baruah

Assistant Professor

Office : PSCI Building 312
Phone: 1-915-747-7529   
Fax: 1-915-747-5447    
E-mail: tbaruah@utep.edu

Mailing Address:

 Department of Physics
 University of Texas at El Paso
500 West University Avenue
EL Paso,  Texas 79968

Education :

PhD (Condensed Matter Physics), University of Pune, India
PostDoc: Naval Research Laboratory, Washington DC, USA

Research Interests:

Quantum chemical (density functional) simulations of materials

  • Systems: Molecules, atomic clusters, light-harvesting organics, inorganic fullerenes, molecular magnets, biological molecules.
  • Properties: Electronic, structural, vibrational, magnetic, optical, photo-induced charge transfer .
  • Code development: Description of charge transfer excited states, description of accurate optical properties

    • Software Tools:


      NRLMOL,   analytic DFT (ADFT),   VASP.
    Resources:
    		 Luit (Linux cluster),  Felina (UTEP Cray XD1)

    Publications:

      Articles in books:

    1. Molecular Magnets: Phenomenology and Theory
      2. Mark R. Pederson and Tunna Baruah, Chapter 9 in Handbook of Magnetism and Advanced Magnetic Materials, Wiley Interscience (2007) , (ISBN: 978-0-470-02217-7) (invited).

    2. Density-Functional Based Investigation of Molecular Magnets
      3. M. R. Pederson, K. Park, and Tunna Baruah, Current Trends in Computational Chemistry (2006) (invited).

    3. Molecular Polarizabilities from Density-Functional Theory: From Small Molecules to Light Harvesting Complexes
      4. M. R. Pederson and Tunna Baruah, Lecture Series in Computer and Computational Sciences 3, 156-167 (2005) (invited). PDF

      Peer Reviewed Publications (Journal):

    4. Charge transfer excitation energies in cofacial porphyrin fullerene complexes  
      R. R. Zope, Marco Olguin, and Tunna Baruah,
      Journal of Chemical Physics (2012).

    5. Equivalence of Electron-Vibration Interaction and Charge-Induced Force Variations: A New O(1) Approach to an Old Problem
      6. B. J. Powell, M. R. Pederson and Tunna Baruah,
      Crystal, 2, 236-247 (2012).

    6. 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).

    7. Snub boron nanostructures: Chiral fullerenes, nanotubes and planar sheet  
      Rajendra R. Zope and T. Baruah
      Chemical Physics Letters, 501, 193 (2011).

    8. 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).


    9. Tuning molecule-mediated spin coupling in bottom-up fabricated vanadium-TCNE nanostructures
      10. 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).

    10. Boron fullerenes: From B$_{80}$ to hole doped boron sheets
      11. 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).

    11. DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C60 Molecular Triad
      12. Tunna Baruah and Mark R. Pederson
      J. Chem. Theory and Comp. 5, 834 (2009).

    12. Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study
      13. 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)

    13. Dipole polarizability of isovalent carbon and boron cages and fullerenes
      14. Rajendra R. Zope and Tunna Baruah,
      Physical Review B 80, 033410 (2009).

    14. Vibrational stability and electronic structure of a B80 fullerene
      15. Tunna Baruah, M. R. Pederson and Rajendra R. Zope,
      Phys. Rev. B 78, 045408 (2008)

    15. Static dipole polarizability of icosahedral carbon fullerenes from C60 to C2160 by an all electron density functional theory
      16. R. R. Zope, Tunna Baruah, M. R. Pederson and B. I. Dunlap,
      Phys. Rev. B 77, 115452 (2008)

    16. Comparative study of unscreened and screened molecular static linear polarizability in the Hartree-Fock, hybrid-density functional, and density functional models
      17. R. R. Zope, Tunna Baruah, M. R. Pederson and B. I. Dunlap, International Journal of Quantum Chemistry, 108, 307 (2008);
      arXiv:0701466v2

    17. Polarizabilities of intermediate sized lithium clusters from density functional theory
      18. R. R. Zope, Tunna Baruah, and M. R. Pederson, Accepted for publication in Journal of Computational Methods in Sciences and Engineering;
      arXiv:0706.0555

    18. Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triad
      19. 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.

    19. Toward the control of the magnetic anisotropy energy of FeII cubes: A DFT study
      20. J. Ribas-Arino, Tunna Baruah, and M. R. Pederson,
      Journal of American Chemical Society, 128, 9497 (2006).

    20. Kondo Resonances and Anomalous Gate Dependence in the Electrical Conductivity of Single-Molecule Transistors
      21. L. H. Yu, Z. K. Keane, J. W. Ciszek, L. Cheng, J. M. Tour, Tunna Baruah, M. R. Pederson, and D. Natelson,
      Physical Review Letters 95, 256803 (2005). This paper was also selected for the December 26, 2005 issue of Virtual Journal of Nanoscale Science & Technology.

    21. Incommensurate transverse anisotropy induced by disorder and spin-orbit-vibron coupling in Mn12 acetate
      22. K. Park, M. R. Pederson, T. Baruah, N Bernstein, J. Kortus, S. L. Richardson, E. del Barco, A. D. Kent, S. Hill, and N. S. Dalal,
      J. Appl. Phys. 97, 10M505 (2005).

    22. Searching for the vibrational signatures of the Zn-Zn stretching mode in decamethyldizin- cocene (Zn2 (j5 -Cp*)2): The first organometallic compound with a metallic homonuclear Zn-Zn bond
      23. S. L. Richardson, Tunna Baruah and M. R. Pederson,
      Chemical Physics Letters, 415, 141 (2005).

    23. Density functional study of two Fe4 based single molecule magnets
      24. J. Ribas-Arino, Tunna Baruah, and M. R. Pederson,
      J. Chem. Phys. 123, 044303 (2005).

    24. Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules within the Double-Harmonic Approximation: Derivation and Application
      25. M. R. Pederson, Tunna Baruah, P. B. Allen, and C. Schmidt, J. Chem. Theor. Comp. 1, 590 (2005).

    25. Understanding the electronic structure, optical, and vibrational properties of Fe8Br8 single molecule magnet
      26. Tunna Baruah, J. Kortus, M. R. Pederson, R. Weslowski, J. T. Haraldsen, J. M. Musfeldt, J. M. North, D. Zipse, and N. Dalal ,
      Physical Review B, 70, 214410 (2004).

    26. Electronic structure, vibrational stability, and predicted infrared-Raman spectra of the As20 , As@Ni12 , and As@Ni12 @As20 clusters
      27. Tunna Baruah, Rajendra R. Zope, Steven L. Richardson, and Mark R. Pederson,
      Journal of Chemical Physics, 121, 11007 (2004).

    27. Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: cyclohexamantane (C26 H30 )
      28. S. L. Richardson, Tunna Baruah, M. J. Mehl, and M. R. Pederson,
      Chemical Physics Letters, 403, 83 (2005).

    28. Theoretical infra-red, Raman, and Optical spectra of the B36N36 cage
      29. R. R. Zope, Tunna Baruah, M. R. Pederson, and B. I. Dunlap,
      Physical Review A 71, 025201 (2005) ; arXiv:physics/0501094

    29. Electronic structure, vibrational stability, infra-red and Raman spectra of B24N24 cages.
      30. R. R. Zope, Tunna Baruah, M. R. Pederson, and B. I. Dunlap,
      Chemical Physics Letters 393, 300 (2004); arXiv:0407031

    30. Magnetic isomers and local moment distribution in Mn5O and Mn6O clusters.
      31. N. O. Jones, S. N. Khanna, Tunna Baruah, M. R. Pederson, W.-J. Zheng, J. M. Nilles, and K. H. Bowen,
      Physical Review B 70, 134422 (2004).

    31. Hydrogen adsorption and magnetic behavior of Fen and Con clusters: Controlling the mag- netic moment and anisotropy one atom at a time
      32. N. O. Jones, M. R. Beltran, S. N. Khanna, Tunna Baruah and M. R. Pederson,
      Physical Review B 70, 165406 (2004).

    32. Classical Stern-Gerlach profiles of Mn5 and Mn6 clusters.
      33. N. O. Jones, S. N. Khanna, Tunna Baruah, and M. R. Pederson, Physical Review B 70, 045416 (2004).

    33. Stability of Asn [n=4, 8, 20, 28, 32, 36, 60] cage structures.
      34. Tunna Baruah , M. R. Pederson, R. R. Zope, and M. R. Beltr'an, Chemical Physics Letters, 387, 476 (2004).

    34. A first principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers.
      35. B. J. Powell, Tunna Baruah, N. Bernstein, K. Brake, Ross H. McKenzie, P. Meredith, M. R. Pederson, Journal of Chemical Physics, 120, 8606 (2004).

    35. Second-order transverse magnetic anisotropy induced by disorders in the single-molecule magnet Mn12 .
      36. K. Park, Tunna Baruah, N. Bernstein, M. R. Pederson, Physical Review B, 69, 144426 (2004).

    36. Molecular Structures and vibrations of neutral and anionic CuOx (x=1 - 3,6) clusters.
      37. Tunna Baruah, R. R. Zope, and M. R. Pederson, Physical Review A 69, 023201 (2004).

    37. Electronic structure and rebonding in the onion-like As@Ni12 @As20 cluster.
      38. Tunna Baruah, R. R. Zope, S. L. Richardson, and M. R. Pederson, Physical Review B (Rapid Communication), 68, 241404(R), (2004); PDF

    38. Stability, electronic structure, and vibrational modes of the Ti8 C12 dimer.
      39. Tunna Baruah, M. R. Pederson, Physical Review B (Rapid communication) 66, 241404 (2002).

    39. Predicted infrared and Raman spectra for neutral Ti8 C12 isomers.
      40. Tunna Baruah, M. R. Pederson, M. L. Lyn, A. W. Castleman Jr., Physical Review A 66, 053201 (2002).

    40. Magnetic ordering, electronic structure, and magnetic anisotropy energy in the high-spin Mn10 single molecule magnet.
      41. J. Kortus, Tunna Baruah, N. Bernstein, M. R. Pederson, Physical Review B, 66, 092403 (2002).

    41. Electronic structure and magnetic anisotropy of the [Co4 (hmp)4 (CH3 OH)4 )Cl4 ]molecule.
      42. Tunna Baruah, M. R. Pederson, Chemical Physics Letters, 360, 144 (2002).

    42. Electronic structure of the molecule-based magnet Mn[N(CN)2]2 from theory and experiment.
      43. M. R. Pederson, A. Y. Liu, Tunna Baruah ,E. Z. Kurmaev, A. Moewes, S. Chiuzbaian, M. Neumann, C. R. Kmety, K. L. Stevenson, D. Ederer, Physical Review B , 66 , 014446 (2002).

    43. Magnetic moment and anisotropy in FenCom clusters.
      44. J. Kortus, Tunna Baruah, M. R. Pederson, C. Ashman and S. N. Khanna, Applied Physics Letters, 80, 4193 (2002).

    44. Conformers of Al13 , Al12M and Al13M (M=Cu, Ag, and Au)clusters and their energetics.
      45. R. R. Zope and Tunna Baruah, Physical Review A, 64,053202 (2001).

    45. Density functional study of structural and electronic properties of NanMg (1 =<12) clusters.
      46. R. R. Zope, S. A. Blundell, Tunna Baruah and D. G. Kanhere, Journal of Chemical Physics, 115, 2109 (2001).

    46. Electronic and structural properties of small clusters of NanAu and NanAg (n=1 - 10).
      47. Tunna Baruah, S. A. Blundell and R. R. Zope, Physical Review A, 64, 043202 (2001).

    47. Topological study of charge density of impurity doped small Li clusters.
      48. Tunna Baruah, R. R. Zope and D. G. Kanhere, Physical Review A, 63, 063202 (2001).

    48. Density functional study of electronic structure and related properties of aluminum doped sodium clusters.
      49. R. R. Zope , S. A. Blundell, C. Guet, Tunna Baruah and D. G. Kanhere, Physical Review A, 63, 043202 (2001).

    49. Full potential LAPW calculation of magnetic Compton profiles of Nickel.
      50. Tunna Baruah, R. R. Zope and A. Kshirsagar, Physical Review B, 62, 16435 (2000).

    50. Full potential LAPW calculation of electron momentum density and related properties of Lithium.
      51. Tunna Baruah, R. R. Zope and A. Kshirsagar, Physical Review B, 60, 10770 (1999).

    51. Density functional approach to one positron and neutral atom bound state.
      52. Tunna Baruah, R. K. Pathak and Anjali Kshirsagar, Physical Review A, 55, 1518 (1997).

    52. Evidence of size independent electronic structure: BaO particles in nanosize regime.
      53. S. Mahamuni, B. S. Bendre, Tunna Baruah, A. Kshirsagar, S. S. Joshi, A. G. Bedekar, S.F. Patil, P. Singh, K. Maiti and D. D. Sarma, NanoStructured Materials 7, 557 (1996).

    53. Positron binding : A positron-density viewpoint
      54. Tunna Baruah, R. R. Zope, A.Kshirsagar, R. K. Pathak, Physical Review A, 50, 2191 (1994).

    54. Cyclohexamantane (C26H30): First-principles DFT Study of a Novel Diamondoid Molecule
      55. S. L. Richardson, Tunna Baruah, M. J. Mehl, and M. R. Pederson, Diamond and Related Materials, 15, 707(2006).

    55. Density functional studies of single molecule magnets.
      56. J. Kortus, M. R. Pederson, Tunna Baruah, N. Bernstein, and C. S. Hellberg, Polyhedron, 22, 1871 (2003).

    56. First-principle density-functional calculation of the Raman spectra of BEDT-TTF
      57. K. Brake, B. J. Powell, R. H. McKenzie, T. Baruah, and M. R. Pederson J. Phys. IV France 114, 293 (2004).

    57. Density functional study of the conformers of Co4-based single-molecule magnet.
      58. Tunna Baruah and M. R. Pederson, International Journal of Quantum Chemistry 93, 324 (2003).

      Proceedings/Preprints/Unpublished articles:


    58. Equilibrium structure and vibrational spectra of sila-adamantane
      59. R. R. Zope, T. Baruah, M. R. Pederson and S. L. Richardson, submitted to Chem. Phys. Lett.

    59. Optical excitation energies, Stokes shift and spin-splitting of C24H72Si14 from numerical and analytic density-functional theory
      60. R. R. Zope, T. Baruah, S. L. Richardson, M. R. Pederson and B. I. Dunlap, preprint

    60. Evolution of Electronic and Vibrational Polarity of NaF Nanocrystals from Diatomic to Bulk: A Density Functional Study
      61. C. Schmidt, P. B. Allen, M. R. Pederson, and Tunna Baruah, arXiv:411009

    61. Electron-phonon coupling as an order-one problem
      62. B. J. Powell, M. R. Pederson and Tunna Baruah, arXiv:5102056

    62. Massively parallel simulation of ferroelectric states and light-induced charge transfer in molecules
      63. Tunna Baruah and M. R. Pederson, Proceedings of DoD HPCMP Users Group Conference, (2006).

    63. Massively Parallel Simulations on Light-Induced Charge Transfer in Molecules, M. R. Pederson, W.A. Anderson, Tunna Baruah, HPCMP-UGC, pp. 197-204, HPCMP Users Group Conference (HPCMP-UGC'06), 2006 (published by IEEE).


    64. Massively Parallel Simulation of Light Harvesting in an Organic Molecular Triad,
      65. Tunna Baruah and W. L. Anderson, HPCMP-UGC, pp. 11-17, HPCMP Users Group Conference (HPCMP-UGC'05), 2005 (DOI: 10.1109/DODUGC.2005.39.) (published by IEEE).

    65. Optical and vibrational properties of Kr@C60
      66. Tunna Baruah and M. R. Pederson, Maui High Performance Computing Center Briefs, pp. 14 (2005).

    66. Electronic Structure and stability of As@Ni12 @As20 and As cages
      67. Tunna Baruah, R. R. Zope, S. L. Richardson and M. R. Pederson, Proceedings of International Symposium of Clusters and Nano-Assemblies (2005).

    67. Electronic structure of icosahedral As@Ni12 @As20 cluster
      68. M. R. Pederson and Tunna Baruah, Maui High Performance Computing Center Briefs, pp. 14 (2003).

    Courses tught:
    • Spring 2006 : Thermal Physics (PHYS 3331)
    • Fall 2006 : Analytical Mechanics Part I (PHYS 3351)
    • Spring 2007 : Analytical Mechanics Part II (PHYS 3352), Thermal and Fluid Dynamics (PHYS 2230)
    • Fall 2007 : Analytical Mechanics Part I (PHYS 3351), Thermal and Fluid Dynamics (PHYS 2230)
    Last Updated: Oct 31, 2007