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Publications from Facility Users

2011-2010 | 2009-2008 | 2007-2005

LUMOsLUMOs from a single snapshot for (a) alanine without water,
(b) sarcosine without water, (c) alanine with water, and (d) sarcosine
with water. For the lower-lying unoccupied orbitals, sarcosine shows
more molecular character than do the states in alanine and are therefore less affected by hydration. These states have isosurface values of 30% of the total integrated value.
  1. J. Grant, R. L. Jack, S.Whitelam, "Analyzing mechanisms and microscopic reversibility of self-assembly", J. Chem. Phys. 135, 214505 (2011). [pdf]
  2. J. Schmit, S. Whitelam and K. Dill,  "Electrostatics and aggregation: how charge can turn a crystal into a gel", J. Chem. Phys. 135, 085103 (2011). [pdf]
  3. I. Tamblyn, P. Darancet, S. Y. Quek, S. Bonev, and J. B. Neaton, "Electronic Energy Level Alignment at Metal-Molecule Interfaces with a GW Approach", Phys. Rev. B, 84, 201402(R) (2011). [pdf]
  4. A. Biller, I. Tamblyn, J. B. Neaton, and L. Kronik, "Electronic Level Alignment at a Metal-Molecule Interface from a Short-Range Hybrid Functional", J. Chem. Phys. 135, 164706 (2011). [pdf]
  5. R. F. Berger, C. J. Fennie, and J. B. Neaton, "Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of SrTiO3", Phys. Rev. Lett. 107, 146804 (2011). [pdf]
  6. D. J. Mason, D. Prendergast, J. B. Neaton, and E. J. Heller, "Efficient Elastic Transport Calculations for Arbitrary Device Geometries", Phys. Rev. B  84, 155401 (2011). [pdf]
  7. A. H. England, A. M. Duffin, C. P. Schwartz, J. S. Uejio, D. Prendergast, R. J. Saykally, "On the Hydration and Hydrolysis of Carbon Dioxide", Chemical Physics Letters  514, 187 (2011). [pdf]
  8. A. M. Duffin, A. H. England, C. P. Schwartz, J. S. Uejio, G. C. Dallinger, O. Shih, D. Prendergast, and R. J. Saykally,  "Electronic structure of aqueous borohydride: a potential hydrogen storage medium", Physical Chemistry Chemical Physics 13, 17077 (2011). [pdf]
  9. N. Adelstein, B. S. Mun, H. L. Ray, P. N. Ross, J. B. Neaton, and L. C. De Jonghe, “Structure and Electronic Properties of Cerium Orthophosphate: Theory and Experiment,” Phys. Rev. B 83, 205104 (2011). [pdf]
  10. V. Fatemi, M. Kamenetska, J. B. Neaton, and L. Venkataraman, “Environmental Control of Single-Molecule Junction Transport,” Nano Lett. 11, 1988 (2011). [pdf]
  11. A. M. Duffin, C. P. Schwartz, A. H. England, J. S. Uejio, D. Prendergast, and R. J. Saykally, “pH-Dependent X-ray Absorption Spectra of Aqueous Boron Oxides,” Journal of Chemical Physics 134, 154503 (2011). [pdf]
  12. B. I. Cho, K. Engelhorn, A. A. Correa, T. Ogitsu, C. P. Weber, H. J. Lee, J. Feng, P. A. Ni, Y. Ping, A. J. Nelson, D. Prendergast, R. W. Lee, R. W. Falcone, and P. A Heimann, “Electronic Structure of Warm Dense Copper Studied by Ultrafast X-ray Absorption Spectroscopy,”  Physical Review Letters 106, 167601 (2011). [pdf]
  13. M. Kamenetska, S. Y. Quek, A. C. Whalley, M. L. Steigerwald, H. J. Choi, S. G. Louie, C. Nokolls, M. S. Hybertsen, J. B. Neaton, and L. Venkataraman, "Conductance and Geometry of Pyridine-Linked Single Molecule Junctions," Journal of the American Chemical Society 132, 19, 6817 (2010). [pdf]
  14. S. Fatehi, C. P. Schwartz, R. J. Saykally and D. Prendergast, "Nuclear Quantum Effects in the Structure and Lineshapes of the n2 near-Edge X-Ray Absorption Fine Structure Spectrum," Journal of Chemical Physics, 132, 094302 (2010). [pdf]
  15. S. Whitelam and S. A. F. Bon, "Self-Assembly of Amphiphilic Peanut-Shaped Nanoparticles," J. Chem. Phys., 132, 074901 (2010). [pdf]
  16. J. S. Uejio, C. P. Schwartz, A. M. Duffin, A. H. England, D. Prendergast and R. J. Saykally, "Monopeptide vs. Monopeptoid: Insights on Structure and Hydration of Aqueous Alanine and Sarcosine Via X-Ray Absorption Spectra," Journal of Physical Chemistry B, 114, 4702 (2010).

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