Facility Publications

2011


Electronic structure of warm dense copper studied by ultrafast x-ray absorption spectroscopy. 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, Physical Review Letters 106, 167601.

H-Dependent X-ray Absorption Spectra of Aqueous Boron Oxides. Andrew M. Duffin, Craig P. Schwartz, Alice H. England, Janel S. Uejio, David Prendergast, and Richard J. Saykally, Journal of Chemical Physics 134, 154503.

Non-linear Variations in the Electronic Structure of II-VI and III-V Wurtzite Semiconductors with Biaxial Strain. Shenyuan Yang, David Prendergast, and Jeffrey B. Neaton, Applied Physics Letters 98, 152108.

Thermopower of Amine-Gold Linked Aromatic Molecular Junctions from First Principles. S. Y. Quek, H. J. Choi, S. G. Louie, and J. B. Neaton, ACS Nano 5, 551.

Interfacing Carbon Nanotubes of Arbitrary Chiralities into Linear Heterojunctions. J. Bhattacharjee and J. B. Neaton, Phys. Rev. B 83, 165432.

Chemical Raman Enhancement for Organic Adsorbates at Metal Surfaces. A. T. Zayak, Y. S. Hu, H. Choo, J. Bokor, S. Cabrini, P. J. Schuck, and J. B. Neaton, Phys. Rev. Lett. 106, 083003.

Nonperturbative visualization of nanoscale plasmonic field distributions via photon localization microscopy. A. McLeod, A. Weber-Bargioni, Z. Zhang, S. Dhuey, J. B. Neaton, S. Cabrini, and P. J. Schuck, Phys. Rev. Lett. 106, 037402.

Environmental Control of Single-Molecule Junction Transport. V. Fatemi, M. Kamenetska, J. B. Neaton, and L. Venkataraman, Nano Lett., ASAP.

Structure and Electronic Properties of Cerium Orthophosphate: Theory and Experiment. N. Adelstein, B. S. Mun, H. L. Ray, P. N. Ross, J. B. Neaton, and L. C. de Jonghe, Phys. Rev. B 83, 205104.

2010


Importance of electronic relaxation for intercoulombic decay in aqueous systems. Craig P. Schwartz, Shervin Fatehi, Richard J. Saykally, and David Prendergast, Physical Review Letters 105, 198102.

Importance of on-site corrections to the electronic and structural properties of InN in crystalline solid, nonpolar surface, and nanowire forms. A. Terentjevs, A. Catellani, D. Prendergast, and G. Cicero, Physical Review B 82, 165307.

Strain-Induced Band Gap Modification in Coherent Core/Shell Nanostructures. Shenyuan Yang, David Prendergast, and Jeffrey B. Neaton, Nano Letters 10, 3156.

Investigation of Protein Conformation and Interactions with Salts via X-ray Absorption Spectroscopy. Craig Schwartz, Janel Uejio, Andrew Duffin, Alice England, Daniel Kelly, David Prendergast, and Richard Saykally, Proceedings of the National Academy of Scientists 107, 14008.

Local Effects in the X-ray Absorption Spectrum of Salt Water. Heather J. Kulik, Nicola Marzari, Alfredo A. Correa, David Prendergast, Eric Schwegler, and Giulia Galli, Journal of Physical Chemistry B 114, 9594.

An analysis of the NEXAFS Spectra of a molecular crystal: α-Glycine. Craig P. Schwartz, Richard J. Saykally, and David Prendergast, Journal of Chemical Physics 133, 044507.

Warm dense matter created by isochoric laser heating. Y. Ping, A.A. Correa, T. Ogitsu, E. Draeger, E. Schwegler, T. Ao, K. Widmann, D.F. Price, E. Lee, H. Tam, P.T. Springer, D. Hanson, I. Koslow, D. Prendergast, G. Collins and A. Ng, High Energy Density Physics 6, 246.

Monopeptide vs. Monopeptoid: Insights on Structure and Hydration of Aqueous Alanine and Sarcosine via X-Ray Absorption Spectra. Janel S. Uejio, Craig P. Schwartz, Andrew M. Duffin, Alice H. England, David Prendergast, and Richard J. Saykally, Journal of Physical Chemistry B 114, 4702.

Nuclear quantum effects in the structure and lineshapes of the N2 near-edge x-ray absorption fine structure spectrum. Shervin Fatehi, Craig P. Schwartz, Richard J. Saykally, and David Prendergast, Journal of Chemical Physics 132, 094302.

Control of pathways and yields of protein crystallization through the interplay of nonspecific and specific attractions. S. Whitelam, Phys. Rev. Lett. 105, 088102.

Microscopic implications of S-DNA. S. Whitelam, P.L. Geissler, and S. Pronk, Phys. Rev. E 82, 021907.

Nonclassical assembly pathways of anisotropic particles. S. Whitelam, J. Chem. Phys. 132, 194901.

Self-assembly of amphiphilic peanut-shaped nanoparticles. S. Whitelam and S.A.F. Bon, J. Chem. Phys. 132, 074901.

Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance. M. Dell´Angela, G. Kladnik, A. Cossaro, A. Verdini, M. Kamenetska, I. Tamblyn, S. Y. Quek, J. B. Neaton, D. Cvetko, A. Morgante and L. Venkataraman, Nano Lett. 10, 2470.

Conductance and Geometry of Pyridine-Linked Single-Molecule Junctions. M. Kamenetska, S. Y. Quek, A. C. Whalley, M. L. Steigerwald, H. J. Choi, S. G. Louie, C. Nuckolls, M. S. Hybertsen, J. B. Neaton, and L. Venkataraman, J. Am. Chem. Soc. 132, 6817.

Theory and Simulation of Nanostructured Materials for Photovoltaic Applications. Y. Kanai, J. B. Neaton, and J. C. Grossman, Comp. Sci. Eng. 12, 18.

2009


Bloch-state-based interpolation: An efficient generalization of the Shirley approach to interpolating electronic structure. David Prendergast and Steven G. Louie, Physical Review B 80, 235126.

First-principles calculations of solid and liquid aluminum optical absorption spectra near the melting curve: Ambient and high-pressure results. Tadashi Ogitsu, Lorin X. Benedict, Eric Schwegler, Erik W. Draeger, and David Prendergast, Physical Review B 80, 214105.

Auto-oligomerization and hydration of pyrrole revealed by x-ray absorption spectroscopy. C. P. Schwartz, J. S. Uejio, A. M. Duffin, A. H. England, D. Prendergast, and R. J. Saykally, Journal of Chemical Physics 131, 114509.

Formation of Y2O3 nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: a kinetic Monte Carlo study. C. Hin, B. Wirth, and J. B. Neaton, Phys. Rev. B 80, 134118.

Length Dependence of Conductance in Aromatic Single-Molecule Junctions. S. Y. Quek, H. J. Choi, S. G. Louie, and J. B. Neaton, Nano Lett. 9, 3949 (2009).

First-Principles Studies of the Dynamics of [2]rotaxane Molecular Switches. K. Phoa, J. B. Neaton, and V. Subramanian, Nano Lett. 9, 3225.

Charge Separation via Strain in Silicon Nanowires. Z. Wu, J. B. Neaton, and J. C. Grossman, Nano Lett. 9, 2418.

Molecular-Scale Quantum Dots from Carbon Nanotube Heterojunctions. B. Chandra, J. Bhattacharjee, Y. W. Son, M. Purewal, Y. Wu, M. Huang, T. Heinz, P. Kim, J. B. Neaton, and J. Hone, Nano Lett. 9, 1544.

Mechanically-Controlled Binary Conductance Switching of a Single-Molecule Junction. S. Y. Quek, M. Kamenetska, M. L. Steigerwald, H. J. Choi, S. G. Louie, M. S. Hybertsen, J. B. Neaton, and L. Venkataraman, Nature Nanotechnology 4, 230.

On the importance of Nuclear Quantum Motion in Near Edge X-ray Absorption Fine Structure (NEXAFS) Spectroscopy of Molecules. C. P. Schwartz, J. S. Uejio, R. J. Saykally, and D. Prendergast, Journal of Chemical Physics 130.

Electron−Hole Interaction in Carbon Nanotubes: Novel Screening and Exciton Excitation Spectra. J. Deslippe, M. Dipoppa, D. Prendergast, M. V. O. Moutinho, R. B. Capaz and S. G. Louie, Nano Letters 9, 1330.

Transformation from spots to waves in a model of actin pattern formation. S. Whitelam, T. Bretschneider and N.J. Burroughs, Phys. Rev. Lett. 102, 198103.

2008


Synthesis, Characterization, and Theory of [9]-, [12]-, and [18] Cycloparaphenylene: Carbon Nanohoop Structures. R. Jasti, J. Bhattacharjee, J. B. Neaton, and C. R. Bertozzi, J. Am. Chem. Soc. 130, 17646.

Negative Differential Resistance in Carbon Atomic Wire-Carbon Nanotube Junctions. K. H. Khoo, J. B. Neaton, Y. W. Son, M. L. Cohen, and S. G. Louie, Nano Lett. 8, 2900.

Electronic Energy Levels of Weakly Coupled Nanostructures: C60-Metal Interfaces. J. Sau, J. B. Neaton, H. J. Choi, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett, 101, 026804.

Quantum Confinement and Electronic Properties of Tapered Silicon Nanowires. Z. Wu, J. B. Neaton, and J. C. Grossman, Phys. Rev. Lett. 100, 246804.

First-principles study of metal adatom adsorption on graphene. K. T. Chan, J. B. Neaton, and M. L. Cohen, Phys. Rev. B 77, 235430.

Manipulating the magnetic properties of SrRuO3 and CaRuO3 by epitaxial strain. A. T. Zayak, X. Huang, J. B. Neaton, and K. M Rabe, Phys Rev B 77, 214410.

Contact dependence of the conductance of H molecular junctions from first principles. K. H. Khoo, J. B. Neaton, H. J. Choi, and S. G. Louie, Phys. Rev. B 77, 115326.

Mechanical and charge transport properties of alkanethiol self-assembled monolayers on Au(111) surfaces: The role of molecular tilt. Y. Qi, I. Ratera, J. Y. Park, P. D. Ashby, S. Y. Quek, J. B. Neaton, and M. Salmeron, Langmuir 24, 2219.

Effects of vibrational motion on core-level spectra of prototype organic molecules. J. S. Uejio, C. P. Schwartz, R. J. Saykally, and D. Prendergast, Chemical Physics Letters 467, 195.

Dielectric function of warm dense gold. Y. Ping, D. Hanson, I. Koslow, T. Ogitsu, D. Prendergast, E. Schwegler, G. Collins, and A. Ng, Physics of Plasmas 15, 056303.

2007


Real-space ab initio calculations of spin-dependent transport properties of magnetic molecular junctions. L. Kong, J. R. Chelikowsky, J. B. Neaton, and S. G. Louie, Phys. Rev. B 76, 235422.

Amine-Au Linked Single-Molecule Junctions: Experiment and Theory. S. Y. Quek, L. Venkataraman, H. J. Choi, S. G. Louie, M. S. Hybertsen, and J. B. Neaton, Nano Lett. 7, 3477.

Negative Differential Resistance in Transport through Organic Molecules on Silicon. S. Y. Quek, J. B. Neaton, M. S. Hybertsen, E. Kaxiras, and S. G. Louie, Phys. Rev. Lett. 98, 066807.

Bound excitons in metallic single-walled carbon nanotubes. J. Deslippe, C. D. Spataru, D. Prendergast, and S. G. Louie, Nano Letters 7, 1626.

Phonon dispersion relations and softening in photoexcited bismuth from first principles. E. D. Murray, S. Fahy, D. Prendergast, T. Ogitsu, D. M. Fritz, D. A. Reis, Physical Review B 75, 184301.

Electronic Bonding Transition in Compressed SiO2 Glass. J. F. Lin, H. Fukui, D. Prendergast, T. Okuchi, Y. Q. Cai, N. Hiraoka, C. S. Yoo, A. Trave, P. Eng, M. Y. Hu, P. Chow, Physical Review B 75, 012201.

Vibrational properties of single walled carbon nanotubes under pressure from Raman scattering experiments and molecular dynamics simulations. I.-H. Choi, P. Y. Yu, P. Tangney, and S. G. Louie, Phys. Stat. Sol. (b) 244, 121.

Negative differential resistance in hybrid organic-Si molecular junctions. S. Y. Quek, J. B. Neaton, M. S. Hybertsen, E. Kaxiras, and S. G. Louie, Phys. Rev. Lett..

2006


On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter. P. Tangney, J. Chem. Phys. 124, 044111.

Temperature dependence of the optical transition energies of carbon nanotubes: The role of electron-phonon coupling and thermal expansion. S. B. Cronin, Y. Yin, A. Walsh, R. B. Capaz, A. Stolyarov, P. Tangney, M. L. Cohen, S. G. Louie, A. K. Swan, M. S. Ünlü, B. B. Goldberg, and M. Tinkham, Phys. Rev. Lett. 96, 127403.

First-principles studies of the electronic structure of cyclopentene on Si(001): density functional theory and GW calculations. S. Y. Quek, J. B. Neaton, M. S. Hybertsen, E. Kaxiras, and S. G. Louie, Phys. Stat. Sol. (b) 243, 2048.

Structural, electronic, and magnetic properties of SrRuO3 under epitaxial strain. A. T. Zayak, X. Huang, J. B. Neaton, and K. M. Rabe, Phys. Rev. B 74, 094104.

Hypothetical hard structures of carbon with cubic symmetry. F. J. Ribeiro, P. Tangney, S. G. Louie, and M. L. Cohen, Phys. Rev. B 74, 172101.

Giant wave-drag enhancement of friction in sliding carbon nanotubes. P. Tangney, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. 97, 195901.

Renormalization of molecular electronic levels at metal-molecule interfaces. J. B. Neaton, M. S. Hybertsen, and S. G. Louie, Phys. Rev. Lett. 97, 216405.

2005


Electron transport and optical properties of carbon nanostructures from first principles. J. B. Neaton, K. H. Khoo, C. D. Spataru, S. G. Louie, Comp. Phys. Comm. 169, 1.

Mechanism for bias-assisted indium mass transport on carbon nanotube surfaces. F. J. Ribeiro, J. B. Neaton, S. G. Louie, and M. L. Cohen, Phys. Rev. B 72, 075302.

Structural transformations of carbon nanotubes under hydrostatic pressure. P. Tangney, R. B. Capaz, C. D. Spataru, M. L. Cohen, and S. G. Louie, Nano Lett. 5, 2268.

Epitaxial growth of YMnO3 on GaN. A. Posadas, J.-B. Yau, J. Han, C. Ahn, S. Gariglio, K. Johnston, J. B. Neaton, and K. M. Rabe, Appl. Phys. Lett. 87, 171915.

Structural and electronic properties of carbon in hybrid diamond-graphite structures. F. J. Ribeiro, S. G. Louie, M. L. Cohen, and P. Tangney, Phys. Rev. B 72, 214109.