Tunna Baruah

Office : PSCI Building 225 B
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, VASP.
    Resources:
    Luit (Linux cluster), UTEP Research Cloud

    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

    4. Self-Interaction Corrections Within the Fermi-Orbital-Based Formalism

      5. M. R. Pederson and Tunna Baruah, Advances in Atomic, Molecular, and Optical Physics 64, 153 (2015) (invited).

    5. Excited Electronic States of Porphyrin-Based Assemblies Using Density Functional Theory

      6. ­­­­­­­­­­­­­­­­­­­Gloria I. Cárdenas-Jirón, Tunna Baruah, Rajendra R. Zope, in Handbook of Porphyrin Science (World Scientific Publishing Company), Volume 42: Towards Tuned Properties of Porphyrinoids, Edited by: Karl M Kadish (University of Houston, USA), Kevin M Smith (Louisiana State University, USA), Roger Guilard (Université de Bourgogne, France), September 2016, pp. 233-289.

    6. Magnetic Anisotropy Energy of Transition Metal Alloy Clusters

      7. Nabil m. R. Hoque, Tunna Baruah, J. U. Reveles, and Rajendra R. Zope, Chapter in Clusters: Structure, Bonding, and Reactivity, Vol. 23 in Challenges and Advances in computational Chemistry and Physics, Springer International Publishing AG, Eds. M. T. Nguyen and B. Kiran, page 269 (2016).

      Peer Reviewed Publications (Journal):

    7. Electronic and Structural Study of ZnxSx [x = 12, 16, 24, 28, 36, 48, 96, and 108] Cage Structures

      8. S. Bhusal, J.A. Rodriguez Lopez, J. Ulises Reveles, Tunna Baruah, and Rajendra R. Zope, J. Phys. Chem. A (2017).

    8. Excited States of Light-Harvesting Systems Based on Fullerene/Graphene Oxide and Porphyrin/Smaragdyrin

      9. Gloria Cárdenas-Jirón, Merlys Borges-Martínez, Ember Sikorski, and Tunna Baruah, J. Phys. Chem. C 121, 4859 (2017).

    9. Electronic and Optical Properties of VSc2N@C68 Fullerene

      10. Shusil Bhusal, Rajendra R. Zope, Surendra Bhatt, Tunna Baruah, J. Phys. Chem. C (2016).

    10. Electronic and Structural Properties of C60 and Sc3N@C80 Supported on Graphene Nanoflakes

      11. J. U. Reveles-Ramirez, Nakul N. Karle, Tunna Baruah, and Rajendra R. Zope, J. Phys. Chem. C 120, 26083 (2016).

    11. Self-interaction corrections applied to Mg-porphyrin, C60 and pentacene molecules

      12. Mark Pederson, Tunna Baruah, Der-you Kao, and Luis Basurto, J. Chem. Phys. 144, 164117 (2016).

    12. Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

      13. Tunna Baruah, Amanda Garnica, Marina Paggen, Luis Basurto, and Rajendra Zope, J. Chem. Phys. 144, 144304 (2016).

    13. Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna

      14. L. Basurto, Rajendra R. Zope, Tunna Baruah, Chem. Phys. 469, 1 (2016).

    14. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

      15. Rajendra R. Zope, S. Bhusal, L. Basurto, Tunna Baruah, and Koblar Jackson, J. Chem. Phys. 143 084306 (2015).

    15. Crystalline Alloys of Organic Donors and Acceptors Based on TIPS-Pentacene

      16. Jes B. Shrman, Kai Moncino, Tunna Baruah, Guang Wu, Sean R. Parkin, Balaji Purushothaman, Rajendra Zope, John Anthony,and Michael Chabinyc, J. Phys. Chem C 119, 20823 (2015).

    16. The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C80 (Ih) fullerenes–Zn-tetraphenyl porphyrin dyads

      17. Luis Basurto, Fatemeh Amerikheirabadi, Rajendra Zope and Tunna Baruah, Phys. Chem. Chem. Phys. 17, 5832 (2015).

    17. Al12Cu Superatom as Stable Building Block of Ionic Salts

      18. J. U. Reveles, T. Baruah, and Rajendra Zope, Jounal of Physical Chemistry C 119, 5129 (2015).

    18. FeO2/MgO(1 0 0) supported cluster: Computational pursual for a low-cost and low-temperature CO nanocatalyst

      19. A.Y. Zamora, J.U. Reveles, R. Mejia-Olvera, T. Baruah, and R.R. Zope, Chemical Physics Letters, 612, 117 (2014).

    19. The effect of structural changes on charge transfer states in a light-harvesting carotenoid-diaryl-porphyrin-C60 molecular triad

      20. Marco Olguin, Luis Basurto, Rajendra R. Zope, and Tunna Baruah, Journal of Chemical Physics, 140, 204309 (2014).

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

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

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

      22. Tunna Barua, Marco Olguin, and R. R. Zope, < a href="http://link.aip.org/link/doi/10.1063/1.4739269" target="_blank"> Journal of Chemical Physics, 137 084316 (2012).

    22. Charge transfer excitation energies in cofacial porphyrin fullerene complexes

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

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

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

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

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

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

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

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

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

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

      28. 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).

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

      29. 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).

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

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

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

      31. 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)

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

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

    32. Vibrational stability and electronic structure of a B80 fullerene

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

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

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

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

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

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

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

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

      37. 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.

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

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

    38. Kondo Resonances and Anomalous Gate Dependence in the Electrical Conductivity of Single-Molecule Transistors

      39. 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.

    39. Incommensurate transverse anisotropy induced by disorder and spin-orbit-vibron coupling in Mn12 acetate

      40. 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).

    40. 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

      41. S. L. Richardson, Tunna Baruah and M. R. Pederson, Chemical Physics Letters, 415, 141 (2005).

    41. Density functional study of two Fe4 based single molecule magnets

      42. J. Ribas-Arino, Tunna Baruah, and M. R. Pederson, J. Chem. Phys. 123, 044303 (2005).

    42. Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules within the Double-Harmonic Approximation: Derivation and Application

      43. M. R. Pederson, Tunna Baruah, P. B. Allen, and C. Schmidt, J. Chem. Theor. Comp. 1, 590 (2005).

    43. Understanding the electronic structure, optical, and vibrational properties of Fe8Br8 single molecule magnet

      44. 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).

    44. Electronic structure, vibrational stability, and predicted infrared-Raman spectra of the As20 , As@Ni12 , and As@Ni12 @As20 clusters

      45. Tunna Baruah, Rajendra R. Zope, Steven L. Richardson, and Mark R. Pederson, Journal of Chemical Physics, 121, 11007 (2004).

    45. Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: cyclohexamantane (C26 H30 )

      46. S. L. Richardson, Tunna Baruah, M. J. Mehl, and M. R. Pederson, Chemical Physics Letters, 403, 83 (2005).

    46. Theoretical infra-red, Raman, and Optical spectra of the B36N36 cage

      47. R. R. Zope, Tunna Baruah, M. R. Pederson, and B. I. Dunlap,
      Physical Review A 71, 025201 (2005)       ; arXiv:physics/0501094

    47. Electronic structure, vibrational stability, infra-red and Raman spectra of B24N24 cages.

      48. R. R. Zope, Tunna Baruah, M. R. Pederson, and B. I. Dunlap,
      Chemical Physics Letters 393, 300 (2004);       arXiv:0407031

    48. Magnetic isomers and local moment distribution in Mn5O and Mn6O clusters.

      49. 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).

    49. Hydrogen adsorption and magnetic behavior of Fen and Con clusters: Controlling the mag- netic moment and anisotropy one atom at a time

      50. N. O. Jones, M. R. Beltran, S. N. Khanna, Tunna Baruah and M. R. Pederson, Physical Review B 70, 165406 (2004).

    50. Classical Stern-Gerlach profiles of Mn5 and Mn6 clusters.

      51. N. O. Jones, S. N. Khanna, Tunna Baruah, and M. R. Pederson, Physical Review B 70, 045416 (2004).

    51. Stability of Asn [n=4,8, 20, 28, 32, 36, 60] cage structures.

      52. Tunna Baruah , M. R. Pederson, R. R. Zope, and M. R. Beltr'an, Chemical Physics Letters, 387, 476 (2004).

    52. A first principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers.

      53. B. J. Powell, Tunna Baruah, N. Bernstein, K. Brake, Ross H. McKenzie, P. Meredith, M. R. Pederson, Journal of Chemical Physics, 120, 8606 (2004).

    53. Second-order transverse magnetic anisotropy induced by disorders in the single-molecule magnet Mn12 .

      54. K. Park, Tunna Baruah, N. Bernstein, M. R. Pederson, Physical Review B, 69, 144426 (2004).

    54. Molecular Structures and vibrations of neutral and anionic CuOx (x=1 - 3,6) clusters.

      55. Tunna Baruah, R. R. Zope, and M. R. Pederson, Physical Review A 69, 023201 (2004).

    55. Electronic structure and rebonding in the onion-like As@Ni12 @As20 cluster.

      56. Tunna Baruah, R. R. Zope, S. L. Richardson, and M. R. Pederson, Physical Review B (Rapid Communication), 68, 241404(R), (2004); PDF

    56. Stability, electronic structure, and vibrational modes of the Ti8 C12 dimer.

      57. Tunna Baruah, M. R. Pederson, Physical Review B (Rapid communication) 66, 241404 (2002).

    57. Predicted infrared and Raman spectra for neutral Ti8 C12 isomers.

      58. Tunna Baruah, M. R. Pederson, M. L. Lyn, A. W. Castleman Jr., Physical Review A 66, 053201 (2002).

    58. Magnetic ordering, electronic structure, and magnetic anisotropy energy in the high-spin Mn10 single molecule magnet.

      59. J. Kortus, Tunna Baruah, N. Bernstein, M. R. Pederson, Physical Review B, 66, 092403 (2002).

    59. Electronic structure and magnetic anisotropy of the [Co4 (hmp)4 (CH3 OH)4 )Cl4 ]molecule.

      60. Tunna Baruah, M. R. Pederson, Chemical Physics Letters, 360, 144 (2002).

    60. Electronic structure of the molecule-based magnet Mn[N(CN)2]2 from theory and experiment.

      61. 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).

    61. Magnetic moment and anisotropy in FenCom clusters.

      62. J. Kortus, Tunna Baruah, M. R. Pederson, C. Ashman and S. N. Khanna, Applied Physics Letters, 80, 4193 (2002).

    62. Conformers of Al13 , Al12M and Al13M (M=Cu, Ag, and Au)clusters and their energetics.

      63. R. R. Zope and Tunna Baruah,Physical Review A, 64,053202 (2001).

    63. Density functional study of structural and electronic properties of NanMg (1 =<12)
      clusters.

      64. R. R. Zope, S. A. Blundell, Tunna Baruah and D. G. Kanhere, Journal of Chemical Physics, 115, 2109 (2001).

    64. Electronic and structural properties of small clusters of NanAu and NanAg (n=1 - 10).

      65. Tunna Baruah, S. A. Blundell and R. R. Zope,
      Physical Review A, 64, 043202 (2001).

    65. Topological study of charge density of impurity doped small Li clusters.

      66. Tunna Baruah, R. R. Zope and D. G. Kanhere,Physical Review A, 63, 063202 (2001).

    66. Density functional study of electronic structure and related properties of aluminum doped sodium clusters.

      67. R. R. Zope , S. A. Blundell, C. Guet, Tunna Baruah and D. G. Kanhere,Physical Review A, 63, 043202 (2001).

    67. Full potential LAPW calculation of magnetic Compton profiles of Nickel.

      68. Tunna Baruah, R. R. Zope and A. Kshirsagar,Physical Review B, 62, 16435 (2000).

    68. Full potential LAPW calculation of electron momentum density and related properties of Lithium.

      69. Tunna Baruah, R. R. Zope and A. Kshirsagar, Physical Review B, 60, 10770 (1999).

    69. Density functional approach to one positron and neutral atom bound state.

      70. Tunna Baruah, R. K. Pathak and Anjali Kshirsagar, Physical Review A, 55, 1518 (1997).

    70. Evidence of size independent electronic structure: BaO particles in nanosize regime.

      71. 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).

    71. Positron binding : A positron-density viewpoint

      72. Tunna Baruah, R. R. Zope, A.Kshirsagar, R. K. Pathak, Physical Review A, 50, 2191 (1994).

    72. Cyclohexamantane (C26H30): First-principles DFT Study of a Novel Diamondoid Molecule

      73. S. L. Richardson, Tunna Baruah, M. J. Mehl, and M. R. Pederson, Diamond and Related Materials, 15, 707(2006).

    73. Density functional studies of single molecule magnets.

      74. J. Kortus, M. R. Pederson, Tunna Baruah, N. Bernstein, and C. S. Hellberg, Polyhedron, 22, 1871 (2003).

    74. First-principle density-functional calculation of the Raman spectra of BEDT-TTF

      75. K. Brake, B. J. Powell, R. H. McKenzie, T. Baruah, and M. R. Pederson
      J. Phys. IV France 114, 293 (2004).

    75. Density functional study of the conformers of Co4-based single-molecule magnet.

      76. Tunna Baruah and M. R. Pederson, International Journal of Quantum Chemistry 93, 324 (2003).

      Proceedings/Preprints/Unpublished articles:

    76. Equilibrium structure and vibrational spectra of sila-adamantane

      77. R. R. Zope, T. Baruah, M. R. Pederson and S. L. Richardson, submitted to Chem. Phys. Lett.

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

      78. R. R. Zope, T. Baruah, S. L. Richardson, M. R. Pederson and B. I. Dunlap, preprint

    78. Evolution of Electronic and Vibrational Polarity of NaF Nanocrystals from Diatomic to Bulk: A Density Functional Study

      79. C. Schmidt, P. B. Allen, M. R. Pederson, and Tunna Baruah, arXiv:411009

    79. Electron-phonon coupling as an order-one problem

      80. B. J. Powell, M. R. Pederson and Tunna Baruah, arXiv:5102056

    80. Massively parallel simulation of ferroelectric states and light-induced charge transfer in molecules

      81. Tunna Baruah and M. R. Pederson, Proceedings of DoD HPCMP Users Group Conference, (2006).

    81. 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).
    82. Massively Parallel Simulation of Light Harvesting in an Organic Molecular Triad,

      83. 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).

    83. Optical and vibrational properties of Kr@C60

      84. Tunna Baruah and M. R. Pederson, Maui High Performance Computing Center Briefs, pp. 14 (2005).

    84. Electronic Structure and stability of As@Ni12 @As20 and As cages

      85. Tunna Baruah, R. R. Zope, S. L. Richardson and M. R. Pederson, Proceedings of International Symposium of Clusters and Nano-Assemblies (2005).

    85. Electronic structure of icosahedral As@Ni12 @As20 cluster

      86. M. R. Pederson and Tunna Baruah, Maui High Performance Computing Center Briefs, pp. 14 (2003).

    Courses taught:

    • 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)