Ravindra Pandey

Articles in Scholarly Journals [Incomplete List]

  1. Electronic structure mechanism of spin-polarized electron transport in a Ni–C60–Ni system
    Chemical Physics Letters, vol. 439, no. 1-3, pp. 110–114, 2007
  2. Stability and Electronic Properties of Atomistically-Engineered 2D Boron Sheets
    Journal of Physical Chemistry C, vol. 111, no. 7, pp. 2906–2912, 2007
  3. Physisorption of nucleobases on graphene: Density-functional calculations
    Physical Review B, vol. 76, no. 3, 2007
  4. Spin-polarized electron transport of a self-assembled organic monolayer on a Ni(111) substrate: An organic spin switch
    Physical Review B, vol. 73, no. 19, 2006
  5. First-principles study of the structural, electronic, and optical properties of Ga_{2}O_{3} in its monoclinic and hexagonal phases
    Physical Review B, vol. 74, no. 19, 2006
  6. Electronic and thermodynamic properties of ß-Ga[sub 2]O[sub 3]
    Applied Physics Letters, vol. 88, no. 26, p. 261904, 2006
  7. Theoretical study of electron transport in boron nanotubes
    Applied Physics Letters, vol. 88, no. 21, p. 212111, 2006
  8. First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron
    Chemical Physics Letters, vol. 418, no. 4-6, pp. 549–554, 2006
  9. Theoretical study of molecule mediated spin-polarized electron tunneling between magnetic materials
    Chemical Physics Letters, vol. 428, no. 4-6, pp. 411–415, 2006
  10. The Journal of Physical Chemistry A, vol. 110, no. 10, pp. 3814–3819, 2006
  11. Theoretical study of sequential oxidation of clusters of gallium oxide: Ga3On (n: 4–8)
    Chemical Physics Letters, vol. 431, no. 4-6, pp. 358–363, 2006
  12. The Journal of Physical Chemistry B, vol. 109, no. 51, pp. 24352–24360, 2005
  13. Molecular modeling of water diffusion in amorphous SiC
    Journal of Applied Physics, vol. 98, no. 2, p. 023519, 2005
  14. The Journal of Physical Chemistry B, vol. 109, no. 31, pp. 14836–14844, 2005
  15. Reexamination of the structure of MoO(O)(HO)(hmpa), hmpa=hexamethylphosphoramide by crystallographic and theoretical means
    Journal of Molecular Structure, vol. 754, no. 1-3, pp. 96–99, 2005
  16. A theoretical study of vibrational properties of neutral and cationic B12 clusters
    International Journal of Quantum Chemistry, vol. 102, no. 5, pp. 656–664, 2005
  17. Ab initio quantum chemical study of electron transfer in carboranes
    Chemical Physics Letters, vol. 406, no. 4-6, pp. 483–488, 2005
  18. A theoretical study of electronic and vibrational properties of neutral, cationic, and anionic B24 clusters
    International Journal of Quantum Chemistry, vol. 103, no. 6, pp. 866–874, 2005
  19. Structures, energetics, and magnetic properties of Ni_{n}B clusters with n=1–8,12
    Physical Review A, vol. 71, no. 6, 2005
  20. Energetics and migration of point defects in Ga_{2}O_{3}
    Physical Review B, vol. 72, no. 18, 2005
  21. Effect of dielectric polarization on the properties of charged point defects in insulating crystals: the nitrogen vacancy in AlN
    Journal of Physics: Condensed Matter, vol. 16, no. 20, pp. 3371–3378, 2004
  22. First-principles study of the electronic structure of PbF2 in the cubic, orthorhombic, and hexagonal phases
    Journal of Physics: Condensed Matter, vol. 16, no. 18, pp. 3081–3088, 2004
  23. Theoretical study of the group-IV antisite acceptor defects in CdGeAs[sub 2]
    Applied Physics Letters, vol. 85, no. 19, p. 4376, 2004
  24. Geometry and electronic structure of V[sub n](Bz)[sub m] complexes
    The Journal of Chemical Physics, vol. 120, no. 22, p. 10414, 2004
  25. The Journal of Physical Chemistry A, vol. 108, no. 23, pp. 5081–5090, 2004
  26. Equilibrium geometry and electron detachment energies of anionic Cr2O4, Cr2O5, and Cr2O6 clusters
    Chemical Physics Letters, vol. 393, no. 1-3, pp. 112–117, 2004
  27. The Journal of Physical Chemistry B, vol. 108, no. 45, pp. 17295–17300, 2004
  28. First-principles intermolecular binding energies in organic molecular crystals
    Chemical Physics Letters, vol. 388, no. 1-3, pp. 175–180, 2004
  29. Dipole interaction model predicted pi-pi* circular dichroism of cyclo(l-Pro)3 using structures created by semi-empirical, ab initio, and molecular mechanics methods
    Journal of Peptide Research, vol. 61, no. 4, pp. 189–201, 2003
  30. First-principles study of structural, electronic and optical properties of BaF2 in its cubic, orthorhombic and hexagonal phases
    Journal of Physics: Condensed Matter, vol. 15, no. 4, pp. 709–718, 2003
  31. The Journal of Physical Chemistry A, vol. 107, no. 1, pp. 191–197, 2003
  32. The Journal of Physical Chemistry B, vol. 107, no. 19, pp. 4508–4514, 2003
  33. Theoretical compressibilities of high-pressure ZnTe polymorphs
    Physical Review B, vol. 68, no. 19, 2003
  34. The Journal of Physical Chemistry B, vol. 106, no. 8, pp. 1945–1953, 2002
  35. A theoretical study of structural, vibrational, and electronic properties of neutral, positive, and negative indium arsenide clusters, InnAsn (n=1,2,3)
    Chemical Physics Letters, vol. 362, no. 3-4, pp. 210–216, 2002
  36. Journal of the American Chemical Society, vol. 124, no. 15, pp. 4116–4123, 2002
  37. The Journal of Physical Chemistry B, vol. 106, no. 8, pp. 1940–1944, 2002
  38. The Journal of Physical Chemistry B, vol. 106, no. 7, pp. 1709–1713, 2002
  39. The Journal of Physical Chemistry B, vol. 105, no. 26, pp. 6080–6084, 2001
  40. Journal of the American Chemical Society, vol. 123, no. 31, pp. 7744–7744, 2001
  41. Journal of the American Chemical Society, vol. 123, no. 16, pp. 3799–3808, 2001
  42. Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal
    Physical Review B, vol. 64, no. 10, 2001
  43. Theoretical explanation of the uniform compressibility behavior observed in oxide spinels
    Physical Review B, vol. 63, no. 18, 2001
  44. Finite element method for two-dimensional vibrational wave functions: Theory and application to van der Waals molecules
    The Journal of Chemical Physics, vol. 114, no. 14, p. 6166, 2001
  45. The Journal of Physical Chemistry B, vol. 104, no. 18, pp. 4361–4367, 2000
  46. Unique magnetic signature of transition metal atoms supported on benzene
    Chemical Physics Letters, vol. 321, no. 1-2, pp. 142–150, 2000
  47. Journal of Physics: Condensed Matter, vol. 13, no. 2, pp. 343–351, 2000
  48. A theoretical study of stability, electronic, and optical properties of GeC and SnC
    Journal of Applied Physics, vol. 88, no. 11, p. 6462, 2000
  49. Theoretical characterization of the high-pressure phases of PbF_{2}
    Physical Review B, vol. 61, no. 17, pp. 11359–11362, 2000
  50. Theoretical study of native and rare-earth defect complexes in ß-PbF_{2}
    Physical Review B, vol. 62, no. 2, pp. 803–809, 2000
  51. The Journal of Physical Chemistry A, vol. 104, no. 5, pp. 990–994, 2000
  52. The Journal of Physical Chemistry B, vol. 104, no. 18, pp. 4368–4374, 2000
  53. The Journal of Physical Chemistry B, vol. 104, no. 29, pp. 6737–6742, 2000
  54. Transition path for the B3?B1 phase transformation in semiconductors
    Physical Review B, vol. 62, no. 16, pp. R10599–R10602, 2000
  55. Journal of Physics: Condensed Matter, vol. 11, no. 4, pp. 1049–1058, 1999
  56. First-principles study of stability, band structure, and optical properties of the ordered Ge[sub 0.50]Sn[sub 0.50] alloy
    Applied Physics Letters, vol. 75, no. 26, p. 4127, 1999
  57. Journal of Physics: Condensed Matter, vol. 11, no. 18, pp. 3635–3644, 1999
  58. Journal of Physics: Condensed Matter, vol. 11, no. 23, pp. 4517–4526, 1999
  59. Journal of Physics: Condensed Matter, vol. 9, no. 44, pp. 9517–9525, 1999
  60. Journal of Physics: Condensed Matter, vol. 8, no. 22, pp. 3993–4000, 1999
  61. Journal of Physics: Condensed Matter, vol. 10, no. 25, pp. 5525–5533, 1999
  62. Simulation of point defects in high-density luminescent crystals: Oxygen in barium fluoride
    Physical Review B, vol. 57, no. 2, pp. 764–772, 1998
  63. The Journal of Physical Chemistry B, vol. 102, no. 44, pp. 8704–8711, 1998
  64. Compressibility of the high-pressure rocksalt phase of ZnO
    Physical Review B, vol. 58, no. 14, pp. 8949–8954, 1998
  65. A simulation study for the ground state configuration of the (F 2)* center in NaF:Mg
    Radiation Effects and Defects in Solids, vol. 145, no. 1, pp. 29–38, 1998
  66. The Journal of Physical Chemistry B, vol. 102, no. 7, pp. 1126–1135, 1998
  67. Theoretical study of nonpolar surfaces of aluminum nitride: Zinc blende (110) and wurtzite (101-|Am0)
    Physical Review B, vol. 55, no. 24, pp. R16009–R16012, 1997
  68. Atomistic calculations of defects in ZnGeP2
    Journal of Applied Physics, vol. 79, no. 2, p. 671, 1996
  69. Ab initio prediction of GaN (101[over ¯]0) and (110) anomalous surface relaxation
    Physical Review B, vol. 53, no. 8, pp. R4209–R4212, 1996
  70. Local relaxations and optical properties of Cr3 in MgO
    Radiation Effects and Defects in Solids, vol. 134, no. 1, pp. 127–131, 1995
  71. Study of structural phase transition in MgSe
    Solid State Communications, vol. 91, no. 4, pp. 269–271, 1994
  72. Modeling of the non-linear optical properties of the [GeO4] centers in silica
    Journal of Non-Crystalline Solids, vol. 179, pp. 281–287, 1994
  73. Ab initio study of high pressure phase transition in GaN
    Journal of Physics and Chemistry of Solids, vol. 55, no. 11, pp. 1357–1361, 1994
  74. Defect energy calculations of alkali chlorides using ab initio potentials
    Solid State Communications, vol. 85, no. 5, pp. 423–425, 1993
  75. Ab initio electronic structure of superionic conductor Li3P
    Solid State Ionics, vol. 53-56, pp. 924–927, 1992
  76. Derivation of pair potentials from first principles and simulation of NaF clusters
    Solid State Communications, vol. 81, no. 7, pp. 549–552, 1992
  77. Spectroscopic properties of defects in alkaline-earth sulfides
    Journal of Physics and Chemistry of Solids, vol. 52, no. 1, pp. 211–225, 1991