Rajendra Zope

Phone: (915) 747-8742
Fax: (915) 747-5447
E-mail:
rzope@utep.edu

Office: Room 116A in Physical Science Building 210

Mailing address:

 Department of Physics
University of Texas at El Paso
500 W. University Avenue
El Paso, TX 79968, USA
500 University , MSN 5C3

Professional Background:

PhD in Physics, University of Pune

Postdoc:   Atomic Energy Center (CEA), Grenoble; US Naval Research Laboratory, Washington, DC.

Research Interests

My research goals are towards understandings the properties of molecules, nanocrystals and materials using quantum chemical simulations. One of our major goals is it to improve the scalability of the UTEP-NRLMOL electronic structure code used and further developed in our laboratory. Another ongoing project is the development of Fermi-Lowdin Orbial Self Interaction Corrected density functional code.

Publications

Useful Links


Publication List

  1. Antiferromagnetism and the emergence of frustration in saw-tooth lattice chalcogenide olivines Mn2SiS4−xSex (x = 0 $\textendash$ 4)
  2. H. Nhalil, R. Baral, B. O. Khamala, A. Cosio, S. R. Singamaneni, M. Fitta, D. Antonio, K. Gofryk, R. R. Zope, T. Baruah, B. Saparov, H. S. Nair
    arXiv:1905.01037 (2019)

  3. Stretched or noded orbital densities and self-interaction correction in density functional theory
  4. Chandra Shahi, Puskar Bhattarai, Kamal Wagle, Biswajit Santra, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Koblar A Jackson, Juan E Peralta, Kai Trepte, Susi Lehtola, Niraj K Nepal, Hemanadhan Myneni, Bimal Neupane, Santosh Adhikari, Adrienn Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra R Zope, John P Perdew
    Journal of Chemical Physics, 150, 174102 (2019)

  5. Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction (FLO-SIC)
  6. K Withanage, Sharmin Akther, Chandra Shahi, Rajendra P Joshi, Carlos Diaz, Yoh Yamamoto, Rajendra Zope, Tunna Baruah, John P Perdew, Juan E Peralta, Koblar A Jackson
    Physical Review A (submitted) (2019)

  7. Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction: Analytic Atomic Gradients in the Fermi-Löwdin Orbital Self-Interaction Correction
  8. Kai Trepte, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Der-You Kao, Yoh Yamamoto, Tunna Baruah, Rajendra R Zope, Kushantha PK Withanage, Juan E Peralta, Koblar A Jackson
    Journal of Computational Chemistry (2018).

  9. Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation
  10. Kamal Sharkas, Lin Li, Kai Trepte, Kushantha PK Withanage, Rajendra P Joshi, Rajendra R Zope, Tunna Baruah, J Karl Johnson, Koblar Alan Jackson, Juan E Peralta
    The Journal of Physical Chemistry A, 22 (48), pp 9307–9315(2018).

  11. Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings
  12. Rajendra P Joshi, Kai Trepte, Kushantha PK Withanage, Kamal Sharkas, Yoh Yamamoto, Luis Basurto, Rajendra R Zope, Tunna Baruah, Koblar A Jackson, Juan E Peralta
    The Journal of Chemical Physics, 149, 164101(2018).

  13. Electronic structure calculation of vanadium‐and scandium‐based endohedral fullerenes VSc2N@C2n (2n = 70, 76, 78, 80)
  14. S Bhusal, T Baruah, Y Yamamoto, RR Zope
    International Journal of Quantum Chemistry, e25785 (2018).

  15. On the question of the total energy in the Fermi-Löwdin orbital self-interaction correction method
  16. KPK Withanage, K Trepte, JE Peralta, T Baruah, R Zope, KA Jackson
    Journal of Chemical Theory and Computation,14 (8), pp 4122–4128(2018).

  17. Analytic atomic gradients in the Fermi‐Löwdin orbital self‐interaction correction
  18. Kai Trepte, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Der‐You Kao, Yoh Yamamoto, Tunna Baruah, Rajendra R Zope, Kushantha PK Withanage, Juan E Peralta, Koblar A Jackson
    Journal of Computational Chemistry, 820 (2018).

  19. A DFT analysis of the ground and charge-transfer excited states of Sc3N@Ih–C80 fullerene coupled with metal-free and zinc-phthalocyanine
  20. F Amerikheirabadi, C Diaz, N Mohan, RR Zope, and T. Baruah
    Phys. Chem. Chem. Phys., 20, 25841-25848 (2018).

  21. Diels-Alder Addition to H2O@C60 an Electronic and Structural Study
  22. JU Reveles, KC Govinda, T Baruah, RR Zope
    Chemical Physics Letters, 685, 198 (2017).

  23. Hydrogen storage in Bimetallic Ti-Al Sub-nanoclusters Supported on Graphene
  24. CMR Castillo,JU Reveles, MEC Quintal, R. R. Zope, R de Coss
    Phys. Chem. Chem. Phys. 19, 21174 (2017).

  25. Donor-Fullerene Dyads for Energy Cascade Organic Solar Cells
  26. JS Cowart, C Liman, A Garnica, ZA Page, E Lim, R. R Zope, T. Baruah, C. J .Hawker, M. L. Chabinyc
    Inorganica Chimica Acta, 468, 192 (2017).

  27. Electronic and Structural Study of Zn x S x [x= 12, 16, 24, 28, 36, 48, 96, and 108] Cage Structures
  28. S Bhusal, JAR Lopez, JU Reveles, T Baruah, RR Zope
    The Journal of Physical Chemistry A 121, 3486-3493 (2017).

  29. Magnetic Anisotropy Energy of Transition Metal Alloy Clusters
  30. Nabil 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).

  31. Electronic and Optical Properties of VSc2N@C68 Fullerene
  32. S. Bhusal, S. Bhatta, R. R. Zope and T. Baruah
    J. Phys. Chem. C. 120, 27813 (2016).

  33. Excited Electronic States of Porphyrin-Based Assemblies Using Density Functional Theory
  34. Gloria I. Cárdenas-Jirón, Tunna Baruah, Rajendra R. Zope
    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.

  35. Electronic and Structural Properties of C60 and Sc3N@C80 Supported on Graphene Nanoflakes
  36. J. Ulises Reveles, Nakul N. Karle, Tunna Baruah, and Rajendra R. Zope
    J. Phys. Chem. C, 120, 26083 (2016).

  37. Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT
  38. T. Baruah, A. Garnica, M. Paggen, L. Basurto and R. R. Zope
    J. Chem. Phys. 144, 144304 (2016).

  39. Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna
  40. L. Basurto, R. R. Zope, and T. Baruah
    Chemical Physics 469, 1 (2016).

  41. Ti4- and Ni4-Doped Defective Graphene Nanoplatelets as Efficient Materials for Hydrogen Storage
  42. RC. M. Ramos-Castillo, J. U. Reveles, M. E. Cifuentes-Quintal, R. R. Zope, and R. de Coss
    J. Phys. Chem. C 120, 5001 (2016).

  43. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions
  44. Rajendra R. Zope, S. Bhusal, L. Basurto, Tunna Baruah, and Koblar Jackson
    J. Chem. Phys. 143, 084306 (2015)

  45. Crystalline Alloys of Organic Donors and Acceptors Based on TIPS-Pentacene
  46. Monica Kai Jes, Tunna Baruah, Parking Guan, Sean Parkin, Balaji Purushothaman, Rajendra Zope, and Michael Chabinyc
    J. Phys. Chem. C, 2015, 119 (36), pp 20823–20832

  47. Palladium Clusters Supported on Graphene Monovacancies for Hydrogen Storage
  48. C.M. Ramos, J.U. Reveles, R.R. Zope, R. de Coss
    J. Phys. Chem. C, 119(15), 8402-8409 (2015).

  49. The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C80 (Ih) fullerenes–Zn-tetraphenyl porphyrin dyads
  50. Luis Basurto, Fatemeh Amerikheirabadi, Rajendra Zope and Tunna Baruah
    Phys. Chem. Chem. Phys. 17, 5832 (2015).

  51. Al12Cu Superatom as Stable Building Block of Ionic Salts
  52. J. U. Reveles, T. Baruah, and Rajendra Zope
    Jounal of Physical Chemistry C 119, 5129 (2015).

  53. FeO2/MgO(1 0 0) supported cluster: Computational pursual for a low-cost and low-temperature CO nanocatalyst
  54. A.Y. Zamora, J.U. Reveles, R. Mejia-Olvera, T. Baruah, and R.R. Zope
    Chemical Physics Letters, 612, 117 (2014).

  55. The effect of structural changes on charge transfer states in a light-harvesting carotenoid-diaryl-porphyrin-C60 molecular triad
  56. Marco Olguin, Luis Basurto, Rajendra R. Zope, and Tunna Baruah
    Journal of Chemical Physics, 140, 204309 (2014).

  57. Smooth scaling of valence electronic properties in fullerenes: from one carbon atom, to C60, to graphene
  58. G. R. Lewis, W.E. Bunting, R. R. Zope, B. I. Dunlap, and J. C. Ellenbogen
    Physical Review A 87, 052515 (2013).

  59. Effect of Geometrical Orientation on the Charge-Transfer Energetics of Supramolecular (tetraphenyl)-porphyrin/C60 Dyads
  60. Marco Olguin, Tunna Baruah, and Rajendra R. Zope,
    Journal of Chemical Physics 138, 074306 (2013).

  61. Charge transfer excitation energies by perturbative delta self consistent method
  62. Tunna Baruah, Marco Olguin, and Rajendra R. Zope,
    Journal of Chemical Physics 137, 084316 (2012).

  63. Charge transfer excitation energies in cofacial porphyrin fullerene complexes
  64. Rajendra R. Zope, Marco Olguin, and Tunna Baruah,
    Journal of Chemical Physics 137, 084317 (2012).

  65. Low-lying planar isomers of neutral and charged B22 clusters
  66. B. C. Hikmat, T. Baruah and Rajendra R. Zope,
    Journal of Physics: At. Mol. Opt. Phys. 45, 225101 (2012).

  67. Geometry and electronic structure of neutral and charged B21 clusters
  68. Ruben Casillas, Tunna Baruah, and Rajendra R. Zope, ,
    Chemical Physics Letters 557, 15 (2013).

  69. Calcium coated B80 fullerene: A study on various coating configurations of B80
  70. Marco Olguin, Tunna Baruah, Rajendra R. Zope,
    Chemical Physics Letters, 514,66 (2011).

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

  73. Optical excitation energies, Stokes shift and spin-splitting of C24H72Si14 from numerical and analytic density-functional theory
  74. Rajendra R. Zope, T. Baruah, S. L. Richardson, M. R. Pederson and B. I. Dunlap,
    The Journal of Chemical Physics, 133, 034301 (2010).

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

  77. Boron fullerenes: From B$_{80}$ to hole doped boron sheets
  78. Rajendra 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)

  79. The alpha- boron cages with four member rings
  80. Rajendra R. Zope,
    Eurphysics Letters, 85, 68005(2009).

  81. Structural and bonding properties of bcc-based B80 solids  
  82. Amy Y. Liu, Rajendra R. Zope, and Mark R. Pederson ,
    Physical Review B 78, 155422 (2008)

  83. The vibrational stability and electronic structure of B80 fullerene  
  84. T. Baruah, M. R. Pederson, and Rajendra R. Zope,
    Physical Review B 78, 045408 (2008).

  85. Electronic structure and static dipole polarizability of  C60@C240
  86. Rajendra R. Zope
    Journal of Physics B: At. Mol. Opt. 41, 085101 (2008) (Featured article 2008).

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

  89. The static dipole polarizability of C70 fullerenes
  90. Rajendra R. Zope
    Journal of Physics B: At. Mol. Opt.  40, 3491-3496 (2007).

  91. Efficient quantum-chemical geometry optimization and the structure of large icosahedral fullerenes
  92. Brett I. Dunlap and Rajendra R. Zope
    Chemical Physics Letters, vol. 422, issue 4-6, pp. 451-454(2006).

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

  95. Polarizabilities of intermediate sized lithium clusters from density functional theory
  96. R. R. Zope, Tunna Baruah, and M. R. Pederson,
    Journal of Computational Methods in Sciences and Engineering; Vol. 7, Pages: 495-505 (2007) (Special issue on alkali metal clusters).
    arXiv:0706.0555

  97. Dipole moments from atomic-number-dependent potentials in analytic density-functional theory
  98. B. I. Dunlap, S. P. Karna, and R. R. Zope,
    J. Chem. Phys. 125, 214104 (2006).

  99. The limitations of Slater's element-dependent exchange functional from analytic density-functional theory
  100. Rajendra R. Zope and Brett I. Dunlap
    J. Chem. Phys. 124,044107 (2006) .

  101. Momentum-space properties from coordinate-space electron density
  102. M. K. Harbola, Rajendra R. Zope, A. Kshirsagar, and Rajeev K. Pathak
    J. Chem. Phys. 122, 204110 (2005).

  103. Slater's Exchange Parameters for Analytic and Variational Xalpha calculation
  104. R. R. Zope and B. I. Dunlap,
    J.Chem. Theory Comput. 1, 1193 (2005)

  105.  Electronic structure of fullerenelike cages and nanotubes of aluminum nitrides
  106. R. R. Zope and B. I. Dunlap
    Phys. Rev. B 72, 045439 (2005)

  107. Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model
  108. Rajendra R. Zope and Brett I. Dunlap
    Phys. Rev. B71,193104 (2005).

  109. On the optimal value of alpha for the Hartree-Fock-Slater method
  110. R. R. Zope and B. I. Dunlap
    Chemical Physics Letters, vol. 399, issue 4-6, pp. 417-421(2004).

  111. Are hemispherical caps of boron–nitride nanotubes possible?
  112. R. R. Zope and B. I. Dunlap,
    Chem. Phys. Lett. 393, 300 (2004).

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

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

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

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

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

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

  125. Interatomic potentials for atomistic simulations of the Ti-Al system
  126. Rajendra R. Zope and Y. Mishin
    Physical Review B 68, 024102 (2003).

  127. Density functional investigation of the size dependence of the electronic structure of mixed aluminium-sodium clusters
  128. A. Dhavale, D. G. Kanhere, S. A. Blundell, and Rajendra R. Zope
    Physical Review B 65, 085402 (2002).

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

  131. Electronic and structural properties of NanAu and NanAg (n = 1–10) clusters
  132. Tunna Baruah, S. A. Blundell, and Rajendra R. Zope
    Physical Review A 64, 043202 (2001).

  133. Charge induced fragmentation of sodium clusters
  134. P. Blaise, S. A. Blundell, C. Guet, and Rajendra R. Zope
    Physical Review Letters 87, 063401 (2001).

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

  137. Topological study of charge densities of impurity-doped small Li clusters
  138. Tunna Baruah, D. G. Kanhere, and Rajendra R. Zope
    Physical Review A 63, 63202 (2001).

  139. Density functional study of electronic structure and related properties of aluminum doped sodium clusters
  140. Rajendra R. Zope, S. A. Blundell, C. Guet, Tunna Baruah, and D. G. Kanhere
    Physical Review A 63, 43202 (2001).

  141. Full potentil LAPW calculation of magnetic Compton profile of ferromagnetic Ni
  142. Tunna Baruah, Rajendra R. Zope, and Anjali Kshirsagar
    Physical Review B 62, 16 435 (2000).

  143. Ground-state geometries and stability of impurity doped clusters: LinBe and LinMg (n= 1–12)
  144. M. Deshpande, A. Dhavale, Rajendra R. Zope, C. Chacko, and D. G. Kanhere
    Physical Review A 62, 63 202 (2000).

  145. Momentum space properties of atoms: Application of the generalized gradient approximation
  146. Rajendra R. Zope
    Physical Review A 62, 64 501 (2000).

  147. Temperature dependence of polarizability of sodium clusters
  148. S. A. Blundell, C. Guet, and Rajendra R. Zope
    Physical Review Letters, 84, 4826 (2000).

  149. Full potential LAPW calculation of electron momentum density and related properties of Lithium
  150. Tunna Baruah, Rajendra R. Zope, and Anjali Kshirsagar
    Physical Review B 60, 10 770 (1999).

  151. Atomic Compton Profiles within different exchange-only theories
  152. Rajendra R. Zope, M. K. Harbola, and R. K. Pathak
    European Physical Journal D 7, 151 (1999).

  153. Positron and positronium affinities within the work formalism Hartree- Fock approximation
  154. Rajendra R. Zope
    Physical Review A 60, 218 (1999).

  155. Total atomic energies using indirect-path methods
  156. M. K. Harbola, Rajendra R. Zope, and R. K. Pathak
    Physical Review A 53, 3652 (1996).

  157. Leading corrections to the Compton profiles beyond the impulse approximation : second-order correction
  158. Rajendra R.Zope, Anjali Kshirsagar, and R. K. Pathak,
    Chem. Phys. Lett. 242, 555 (1995).

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

    Proceedings/Book Chapters/Preprints:

    1. Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules
    2. Rajendra R. Zope and B. I. Dunlap,
      Chapter 9 inMultiscale Simulation Methods for Nanomaterials,  John Wiley & Sons, Inc. (2008).

    3. Equilibrium structure and vibrational spectra of sila-adamantane
    4. R. R. Zope, T. Baruah, M. R. Pederson and S. L. Richardson
      arXiv:1005.5381v1

    5. Geometry and electronic structure of neutral and charge B21 cluster
    6. Ruben Casillas, Tunna Baruah, and Rajendra R. Zope (Submitted to Chem. Phys. Lett- October 2011).

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