Bobby G. Sumpter

Personal Home Page

http://www.csm.ornl.gov/ccsg/html/staff/sumpter.html

Articles in Scholarly Journals [Incomplete List]

  1. Investigation of the nanoscale self-assembly of donor-s-acceptor molecules
    International Journal of Quantum Chemistry, vol. 107, no. 12, pp. 2233–2242, 2007
  2. A Toxicity Evaluation and Predictive System Based on Neural Networks and Wavelets
    Journal of Chemical Information and Modeling, vol. 47, no. 2, pp. 676–685, 2007
  3. Theoretical Study on the Structure, Stability, and Electronic Properties of the Guanine-Zn-Cytosine Base Pair in M-DNA
    Journal of Physical Chemistry B, vol. 111, no. 4, pp. 870–879, 2007
  4. Electronic Structure of xDNA
    Journal of Physical Chemistry B, vol. 111, no. 30, pp. 9057–9061, 2007
  5. Selective Tuning of the Electronic Properties of Coaxial Nanocables through Exohedral Doping
    Nano Letters, vol. 7, no. 8, pp. 2383–2388, 2007
  6. Unique chemical reactivity of a graphene nanoribbon’s zigzag edge
    The Journal of Chemical Physics, vol. 126, no. 13, p. 134701, 2007
  7. First principles study of magnetism in nanographenes
    The Journal of Chemical Physics, vol. 127, no. 12, p. 124703, 2007
  8. Benzo-homologated nucleobases in a nanotube-electrode set-up for DNA sequencing
    Nanotechnology, vol. 18, no. 42, p. 424019, 2007
  9. Tuning the conductance of carbon nanotubes with encapsulated molecules
    Nanotechnology, vol. 18, no. 42, p. 424032, 2007
  10. Nonvolatile Memory Elements Based on the Intercalation of Organic Molecules Inside Carbon Nanotubes
    Physical Review Letters, vol. 98, no. 5, 2007
  11. Solid-State Combustion of Metallic Nanoparticles: New Possibilities for an Alternative Energy Carrier
    Journal of Energy Resources Technology, vol. 129, no. 1, p. 29, 2007
  12. Density functional investigation of the adsorption of a methane monolayer on an MgO(100) surface
    Physical Review B, vol. 73, no. 19, 2006
  13. Langmuir, vol. 22, no. 13, pp. 5716–5722, 2006
  14. Journal of the American Chemical Society, vol. 128, no. 18, pp. 6030–6031, 2006
  15. The Journal of Physical Chemistry B, vol. 110, no. 12, pp. 6379–6384, 2006
  16. Aromaticity-induced changes in electronic properties of size-expanded DNA bases: Case of xC
    International Journal of Quantum Chemistry, vol. 106, no. 11, pp. 2339–2346, 2006
  17. Density functional theory studies of quantum transport in molecular systems
    International Journal of Quantum Chemistry, vol. 106, no. 15, pp. 3334–3342, 2006
  18. Confinement effects on the structure and dynamics of polymer systems from the mesoscale to the nanoscale
    Journal of Polymer Science Part B: Polymer Physics, vol. 43, no. 13, pp. 1571–1590, 2005
  19. The Journal of Physical Chemistry B, vol. 109, no. 16, pp. 7671–7685, 2005
  20. The Journal of Physical Chemistry B, vol. 109, no. 44, pp. 21135–21139, 2005
  21. Amphoteric doping of carbon nanotubes by encapsulation of organic molecules: Electronic properties and quantum conductance
    The Journal of Chemical Physics, vol. 123, no. 2, p. 024705, 2005
  22. Electronic structure and properties of isoreticular metal-organic frameworks: The case of M-IRMOF1 (M=Zn, Cd, Be, Mg, and Ca)
    The Journal of Chemical Physics, vol. 123, no. 12, p. 124713, 2005
  23. Electron transport in molecular systems
    Journal of Physics: Conference Series, vol. 16, pp. 283–286, 2005
  24. Feature Article: Experimental Design and Molecular Modeling of Novel Graft Copolymers
    Polymer News, vol. 29, no. 10, pp. 302–310, 2004
  25. Multiscale Simulations of Carbon Nanotube Nucleation and Growth: Electronic Structure Calculations
    Journal of Nanoscience and Nanotechnology, vol. 4, no. 4, pp. 414–422, 2004
  26. Journal of the American Chemical Society, vol. 126, no. 11, pp. 3376–3377, 2004
  27. Macromolecules, vol. 37, no. 16, pp. 6132–6140, 2004
  28. Nano Letters, vol. 3, no. 5, pp. 603–607, 2003
  29. The Journal of Physical Chemistry B, vol. 107, no. 26, pp. 6252–6257, 2003
  30. Computational simulation of polymer particle structures: vibrational normal modes using the time averaged normal coordinate analysis method
    Polymer, vol. 44, no. 13, pp. 3761–3767, 2003
  31. Recent developments in the formation, characterization, and simulation of micron and nano-scale droplets of amorphous polymer blends and semi-crystalline polymers
    Polymer, vol. 44, no. 16, pp. 4389–4403, 2003
  32. Molecular dynamics simulation of polymer nanoparticle collisions: orbital angular momentum effects
    Polymer, vol. 43, no. 10, pp. 3115–3121, 2002
  33. Manipulation with molecules
    Materials Today, vol. 5, no. 9, pp. 20–25, 2002
  34. Normal Coordinate Analysis for Polymer Systems: Capabilities and New Opportunities
    Macromolecular Theory and Simulations, vol. 11, no. 7, pp. 711–728, 2002
  35. The Journal of Physical Chemistry A, vol. 106, no. 40, pp. 9174–9180, 2002
  36. Macromolecules, vol. 35, no. 3, pp. 1102–1108, 2002
  37. Photonic polymers:a new class of photonic wire structure from intersecting polymer-blend microspheres
    Optics Letters, vol. 27, no. 8, p. 610, 2002
  38. Large-Scale Normal Coordinate Analysis for Molecular Structures
    SIAM Journal on Scientific Computing, vol. 23, no. 2, p. 563, 2001
  39. The Journal of Physical Chemistry B, vol. 105, no. 46, pp. 11468–11473, 2001
  40. Internal coordinate phase space analysis of macromolecular systems
    Computational and Theoretical Polymer Science, vol. 11, no. 1, pp. 35–47, 2001
  41. On the Distribution of Fragment Sizes in the Fragmentation of Polymer Chains
    Macromolecular Theory and Simulations, vol. 10, no. 6, pp. 587–591, 2001
  42. An Efficient Algorithm for Calculating the Heat Capacity of a Large-Scale Molecular System
    Macromolecular Theory and Simulations, vol. 10, no. 8, pp. 756–761, 2001
  43. Analysis of eigenvalues and eigenvectors of polymer particles: random normal modes
    Computational and Theoretical Polymer Science, vol. 11, no. 3, pp. 191–196, 2001
  44. Quantum mechanical model of localized electrons on the surface of polymer nanospheres
    Chemical Physics Letters, vol. 333, no. 3-4, pp. 308–313, 2001
  45. Time-averaged normal coordinate analysis of polymer particles and crystals
    Chemical Physics Letters, vol. 316, no. 3-4, pp. 285–296, 2000
  46. Observation of size oscillations in poly(ethylene) glycol/electrolyte composite microparticles
    Chemical Physics Letters, vol. 316, no. 3-4, pp. 181–185, 2000
  47. Material homogeneity and structural dynamics in polymer–electrolyte composite microparticles
    Polymer, vol. 41, no. 22, pp. 8075–8082, 2000
  48. Spectra analysis for macromolecular systems: Chain-length effects in polymer particles
    Journal of Polymer Science Part B: Polymer Physics, vol. 38, no. 13, pp. 1812–1823, 2000
  49. Computation of internal coordinates, derivatives, and gradient expressions: torsion and improper torsion
    Journal of Computational Chemistry, vol. 21, no. 7, pp. 553–561, 2000
  50. Journal of Nanoparticle Research, vol. 2, no. 1, pp. 17–27, 2000
  51. Refractive index dispersion functions of solid-phase polymers by multicolor optical diffraction
    Applied Physics Letters, vol. 77, no. 16, p. 2515, 2000
  52. Macromolecules, vol. 33, no. 16, pp. 5982–5987, 2000
  53. The Journal of Physical Chemistry B, vol. 104, no. 3, pp. 495–502, 2000
  54. Macromolecules, vol. 32, no. 21, pp. 7183–7189, 1999
  55. Molecular dynamics simulation of the thermal properties of nano-scale polymer particles
    Macromolecular Theory and Simulations, vol. 8, no. 1, pp. 38–45, 1999
  56. Molecular dynamics studies of the structure and properties of polymer nano-particles
    Computational and Theoretical Polymer Science, vol. 9, no. 3-4, pp. 245–254, 1999
  57. Chemical potential and symmetry properties for excess electrons on polymer nanoparticles: quantum drops
    Chemical Physics Letters, vol. 299, no. 3-4, pp. 352–357, 1999
  58. Semi-empirical study of a prototype rotaxane-based molecular shuttle
    Journal of Molecular Structure: THEOCHEM, vol. 491, no. 1-3, pp. 281–286, 1999
  59. Collision dynamics and surface wetting of nano-scale polymer particles on substrates
    Chemical Physics, vol. 244, no. 2-3, pp. 339–349, 1999
  60. Molecular Dynamics Simulation of Polymer Fine Particles. Physical and Mechanical Properties.
    Polymer Journal, vol. 31, no. 8, pp. 664–671, 1999
  61. Prediction of quantum dot-like behavior in polymer nanoparticles: Quantum drops
    The Journal of Chemical Physics, vol. 110, no. 1, p. 594, 1999
  62. Nanotechnology, vol. 8, no. 3, pp. 112–118, 1999
  63. Nanotechnology, vol. 8, no. 3, pp. 119–125, 1999
  64. Nanotechnology, vol. 7, no. 3, pp. 241–246, 1999
  65. Nanotechnology, vol. 9, no. 1, pp. 30–36, 1998
  66. Nanotechnology, vol. 9, no. 1, pp. 37–48, 1998
  67. Nanotechnology, vol. 9, no. 4, pp. 365–368, 1998
  68. Full three-body primitive semiclassical treatment of H_{2}^{+}
    Physical Review A, vol. 57, no. 2, pp. 906–913, 1998
  69. Computer simulation of complex, strongly coupled nanometer-scale systems: Breaking the billion atom barrier
    Computers & Mathematics with Applications, vol. 35, no. 7, pp. 93–100, 1998
  70. Computational neural networks and the rational design of polymeric materials: the next generation polycarbonates
    Computational and Theoretical Polymer Science, vol. 8, no. 3-4, pp. 311–321, 1998
  71. Gas atomization of polymers. II. Computational neural network modeling
    Advances in Polymer Technology, vol. 17, no. 2, pp. 161–173, 1998
  72. Treatment of multibody interactions in molecular simulations of systems with general bond networks
    Journal of Computational Chemistry, vol. 18, no. 12, pp. 1513–1522, 1997
  73. On the determination and ramifications of chaos in many-body systems: A model study of polyethylene
    Macromolecular Theory and Simulations, vol. 6, no. 2, pp. 577–590, 1997
  74. Recent advances in polymer molecular dynamics simulation and data analysis
    Macromolecular Theory and Simulations, vol. 6, no. 5, pp. 855–880, 1997
  75. Journal of Inclusion Phenomena and Molecular Recognition in Chemistry, vol. 27, no. 3, pp. 201–213, 1997
  76. Nanotechnology, vol. 8, no. 3, pp. 103–111, 1997
  77. An internal coordinate quantum Monte Carlo method for calculating vibrational ground state energies and wave functions of large molecules: A quantum geometric statement function approach
    The Journal of Chemical Physics, vol. 105, no. 13, p. 5494, 1996
  78. Quantum-Monte-Carlo simulations on linear chains
    Macromolecular Theory and Simulations, vol. 5, no. 3, pp. 365–380, 1996
  79. Efficient computation of potential energy first and second derivatives for molecular dynamics, normal coordinate analysis, and molecular mechanics calculations
    Macromolecular Theory and Simulations, vol. 5, no. 4, pp. 771–788, 1996
  80. Modeling of binary molten-salt phase diagrams via neural networks
    Journal of Phase Equilibria, vol. 16, no. 6, pp. 493–500, 1995
  81. Journal of Chemical Information and Computer Sciences, vol. 34, no. 4, pp. 832–839, 1994
  82. Journal of Physical Chemistry, vol. 98, no. 45, pp. 11739–11744, 1994
  83. Molecular dynamics simulations of the hexagonal structure of crystals with long methylene sequences
    Journal of Polymer Science Part B: Polymer Physics, vol. 31, no. 13, pp. 1909–1921, 1993
  84. Journal of Physical Chemistry, vol. 96, no. 6, pp. 2761–2767, 1992
  85. Macromolecules, vol. 25, no. 1, pp. 331–336, 1992
  86. Macromolecules, vol. 25, no. 26, pp. 7247–7255, 1992
  87. Macromolecules, vol. 24, no. 14, pp. 4148–4151, 1991
  88. Macromolecules, vol. 23, no. 2, pp. 664–669, 1990
  89. Macromolecules, vol. 23, no. 21, pp. 4671–4677, 1990
  90. Journal of Physical Chemistry, vol. 94, no. 2, pp. 809–814, 1990
  91. Journal of Physical Chemistry, vol. 94, no. 10, pp. 3995–4000, 1990
  92. Journal of Physical Chemistry, vol. 94, no. 15, pp. 5720–5729, 1990
  93. Theoretical studies of the effects of anharmonicity on polymer dynamics: temperature dependence of heat capacity
    Polymer, vol. 31, no. 7, pp. 1254–1259, 1990
  94. Molecular dynamics calculation of the density of states for poly(ethylene) : collective versus local modes
    Analytica Chimica Acta, vol. 235, no. 1, pp. 143–153, 1990
  95. Journal of Physical Chemistry, vol. 93, no. 10, pp. 3877–3880, 1989
  96. Journal of Physical Chemistry, vol. 92, no. 26, pp. 7193–7204, 1988