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Publications from Facility Staff

2011-2010 | 2009-2008 | 2006-2005

Atomic StructureThe atomic structure of y brass Cu5Zn8.
  1. L. O. Hedges and S. Whitelam, "Limit of validity of Ostwald's rule of stages in a statistical mechanical model of crystallization", J. Chem. Phys. 135, 16, 164902 (2011). [pdf]
  2. S. Yee, J. Sun, P. Darancet, T. D. Tilley, A. Majumdar, J.B. Neaton, and R. A. Segalman, "Inverse Rectification in Donor-Acceptor Molecular Heterojunctions", ACS Nano 5, 11, 9256 (2011). [pdf]
  3. E. Isaacs, S. Sharifzadeh, B. Ma, and J. B. Neaton, "Relating Trends in Interfacial Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics from First Principles", J. Phys. Chem. Lett. 2, 20, 2531 (2011). [pdf]

  4. S. Y. Quek, H. J. Choi, S. G. Louie, and J. B. Neaton, “Thermopower of
    Amine-Gold Linked Aromatic Molecular Junctions from First Principles    ,” ACS Nano 5, 551 (2011). [pdf]

  5. S. Whitelam, "Approximating the dynamical evolution of systems of strongly interacting overdamped particles," Molecular Simulation, 37, 7, 606, (2011). [pdf]

  6. J. Bhattacharjee and J. B. Neaton, “Interfacing Carbon Nanotubes of Arbitrary Chiralities into Linear Heterojunctions,” Phys. Rev. B 83, 165432 (2011). [pdf]

  7. C. Hin, J. Lépinoux, J. B. Neaton, M. Dresselhaus, “From the Interface Energy to the Solubility Limit of Aluminium in Nickel from First-Principles and Kinetic Monte Carlo Calculations,” Materials Science and Engineering: B 176, 767 (2011). [pdf]

  8. S. Yang, D. Prendergast, and J. B. Neaton, “Non-linear Variations in the Electronic Structure of II-VI and III-V Wurtzite Semiconductors with Biaxial Strain,”  Applied Physics Letters 98, 152108 (2011). [pdf]

  9. R. Kudirka, H. Tran, B. Sanii, K. T. Nam, P. H. Choi, N. Venkateswaran, R. Chen, S. Whitelam, R. N. Zuckermann,  “Folding of a Single-Chain, Information-Rich Polypeptoid Sequence into a Highly-Ordered Nanosheet,”  Peptide Science 96: n/a. doi: 10.1002/bip.21590 (2011). [pdf]
  10. A. T. Zayak, Y. Hu, H. Choo, S. Cabrini, P. J. Schuck, and J. B. Neaton, “Chemical Raman Enhancement of Organic Adsorbates on Metal,” Phys. Rev. Lett., 106, 083003 (2011). [pdf]
  11. A. McLeod, A. Weber-Bargioni, Z. Zhang, S. Dhuey, B. Harteneck, J. B. Neaton, S. Cabrini, P. James Schuck, “Nonperturbative visualization of nanoscale plasmonic field distributions via photon localization microscopy,” Phys. Rev. Lett. 106, 037402 (2011). [pdf]
  12. Y. Kanai, J. B. Neaton and J. C. Grossman, "Theory and Simulation of Nanostructured Materials for Solar Energy Conversion," Computing in Science and Engineering, 12, 18 (2010).