•  2
    Improved treatment of exact exchange in Quantum ESPRESSO
    with T. A. Barnes, T. Kurth, P. Carrier, N. Wichmann, P. R. C. Kent, and J. Deslippe
    © 2017We present an algorithm and implementation for the parallel computation of exact exchange in Quantum ESPRESSO that exhibits greatly improved strong scaling. QE is an open-source software package for electronic structure calculations using plane wave density functional theory, and supports the use of local, semi-local, and hybrid DFT functionals. Wider application of hybrid functionals is desirable for the improved simulation of electronic band energy alignments and thermodynamic properties…Read more
  • Theory and X-ray absorption spectroscopy for aluminum coordination complexes - Al K-edge studies of charge and bonding in Al, AlR 2, and AlX 2 complexes (review)
    with A. B. Altman, C. D. Pemmaraju, C. Camp, J. Arnold, S. G. Minasian, D. K. Shuh, and T. Tyliszczak
    © 2015 American Chemical Society.Polarized aluminum K-edge X-ray absorption near edge structure spectroscopy and first-principles calculations were used to probe electronic structure in a series of Al, AlX 2, and AlR 2 coordination compounds. Spectral interpretations were guided by examination of the calculated transition energies and polarization-dependent oscillator strengths, which agreed well with the XANES spectroscopy measurements. Pre-edge features were assigned to transitions associated …Read more
  • Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy
    with J. W. Smith, R. K. Lam, O. Shih, A. M. Rizzuto, and R. J. Saykally
    © 2015 AIP Publishing LLC.Nitrate and nitrite ions are of considerable interest, both for their widespread use in commercial and research contexts and because of their central role in the global nitrogen cycle. The chemistry of atmospheric aerosols, wherein nitrate is abundant, has been found to depend on the interfacial behavior of ionic species. The interfacial behavior of ions is determined largely by their hydration properties; consequently, the study of the hydration and interfacial behavio…Read more
  •  2
    The hydration structure of aqueous carbonic acid from X-ray absorption spectroscopy
    with R. K. Lam, A. H. England, A. T. Sheardy, O. Shih, J. W. Smith, A. M. Rizzuto, and R. J. Saykally
    © 2014 Published by Elsevier B.V.Despite much effort, aqueous carbonic acid remains poorly characterized because it is very short-lived. We describe the detection and characterization of aqueous H2CO3 by X-ray absorption spectroscopy, wherein protonation of a bicarbonate solution continuously generates the acid under ambient conditions. Accompanying first principles calculations of the carbon K-edge transitions facilitate spectral assignment and interpretation in terms of the H2CO3 π∗ orbital, w…Read more
  •  3
    Electrokinetic detection for X-ray spectra of weakly interacting liquids: N-decane and n-nonane
    with R. K. Lam, O. Shih, J. W. Smith, A. T. Sheardy, A. M. Rizzuto, and R. J. Saykally
    The introduction of liquid microjets into soft X-ray absorption spectroscopy enabled the windowless study of liquids by this powerful atom-selective high vacuum methodology. However, weakly interacting liquids produce large vapor backgrounds that strongly perturb the liquid signal. Consequently, solvents and solutions of central importance in chemistry and biology have been inaccessible by this technology. Here we describe a new detection method, upstream detection, which greatly reduces the vap…Read more
  • Leviatán (review)
    Enrahonar 87-89. 1992.
  • Wandering lines and cul-de-sacs: Trajectories of ashes in the United Kingdom
    with Leonie Kellaher and Jenny Hockey
    In Jennifer Lorna Hockey, Carol Komaromy & Kate Woodthorpe (eds.), The Matter of Death: Space, Place and Materiality, Palgrave-macmillan. pp. 133--147. 2010.