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Search Publications by: Eric L. Shirley (Fed)

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Displaying 51 - 75 of 373

Imaging catalytic CO2 reduction on Cu2O (110) -- A First-Principles study

March 5, 2018
Author(s)
Eric L. Shirley, John T. Vinson, Liang Li, Maria K. Chan, Jeffry Greeley, Jeffrey R. Guest, Rui Zhang
Balancing global energy needs against increasing greenhouse gas emissions requires new methods for efficient CO2 reduction. While photoreduction of CO2 is promising, the rational design of photocatalysts hinges on precise characterization of the surface

Local structural distortions in strained BaSrTiO3 thin films

September 28, 2017
Author(s)
Joseph C. Woicik, Eric L. Shirley, Keith Gilmore, K E. Andersen, C S. Hellberg
The local atomic structures in Ba0.5Sr0.5TiO3 thin films grown on MgO(001) substrates have been determined by density functional theory calculations and Ti K-edge x-ray absorption fine-structure measurements. Films with either c > a or c

High-resolution valence and core excitation spectra of solid C60 via first-principles calculations and experiment

March 8, 2017
Author(s)
Eric L. Shirley, Keith Gilmore, Josh J. Kas, John J. Rehr, Fernando D. Vila, Frederic Fossard, Gilles Hug
We present calculated optical and carbon 1s near-edge spectra of crystalline and molecular C60 and those measured with high-resolution electron energy-loss spectroscopy. The near-edge calculations are carried out using three different methods: solution of

Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory

March 2, 2017
Author(s)
Yufeng Liang, John Vinson, Chaitanya D. Pemmaraju, Walter Drisdell, Eric L. Shirley, David Prendergast
The self-consistent-field method and the many-body approach are two cornerstones for obtaining electronic excitations from first- principles. Using the two distinct theories, we study the O 1s core excitations that have become increasingly important for

Ultrafast modulation of x-ray absorption by coherent phonon excitations

February 1, 2017
Author(s)
Eric L. Shirley, Jannick Weisshaupt, Michael Woerner, Marc J. Vrakking, Thomas Elsaesser, Andreas Borgschulte
X-ray absorption in solids promotes an electron from an atomic core level to the conduction band states, and near-edge spectra structure gives insight into local atomic geometry and chemical bonding effects. Based on a novel implementation of femtosecond x

Refined treatment of single-edge diffraction effects in radiometry

July 14, 2016
Author(s)
Eric L. Shirley
This work treats diffraction corrections in radiometry for cases of point and extended sources in symmetric three-element systems. It considers diffraction effects for both spectral power and total power in cases of Planckian sources. This improves upon an

Large-scale core-level Bethe-Salpeter equation calculations

August 31, 2015
Author(s)
Keith Gilmore, John Vinson, Eric L. Shirley, David Prendergast, Chaitanya D. Pemmaraju, Josh J. Kas, John J. Rehr, Fernando D. Vila
We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including x-ray absorption (XAS), x-ray emission (XES), and both resonant and non-resonant inelastic x-ray scattering spectra (N/RIXS)

Results of aperture area comparisons for exo-atmospheric total solar irradiance measurements

November 13, 2013
Author(s)
Bettye C. Johnson, Maritoni A. Litorja, Joel B. Fowler, Eric L. Shirley, James J. Butler, Robert A. Barnes
Exo-atmospheric solar irradiance measurements made by the solar irradiance community since 1978 incorporate limiting apertures with diameters measured by a number of metrology laboratories using a variety of techniques. Knowledge of the aperture area is a

The distance dependences and spatial uniformities of spectral irradiance standard lamps

October 19, 2012
Author(s)
Howard W. Yoon, Gary D. Graham, Robert D. Saunders, Yuqin Zong, Eric L. Shirley
We describe the characterization of a group of NIST spectral irradiance lamps at longer distances and larger angles than are typically issued by NIST. The spectral irradiances from the FEL lamps were measured from 50 cm to 150 cm at 8 different distances