Contact information: Lawrence Livermore National Laboratory |
Education:
- Ph.D. Physics, University of California, Berkeley, 2013
- M.A. Physics, University of California, Berkeley, 2008
- B.A. Physics, University of California, Berkeley, 2006
- B.A. Mathematics, University of California, Berkeley, 2006
Research:
I am interested in the application of first principles calculations to condensed matter systems. My current projects include examining the microscopic sources of electric/magnetic field noise in ion trap/superconducting qubits, calculating thermodynamic, kinetic, and x-ray absorption properties of complex metal hydride H2 storage materials, and investigating materials based solutions to increasing TlBr radiation detector longevity. Among other methods, I employ density functional theory, often with hybrid functionals, the Hubbard U correction, van der Waals corrections, or GW/BSE corrections to the quasiparticle energies, where appropriate. Previous work focused on gas binding, selectivity, and transport barriers in zeolitic imidazolate frameworks (ZIFs) and calculations on pseudocapacitor related materials to better understand lithium transport, lithium solvation, and electrode-electrolyte interactions.
Recent publications:
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van der Waals-corrected density functional study of electric field noise heating in ion traps caused by electrode surface adsorbates
Keith G Ray, Brenda M Rubenstein, Wenze Gu, and Vincenzo Lordi
New Journal of Physics 21, 053043, 2019 -
Assessing the reactivity of TiCl3 and TiF3 with hydrogen
ShinYoung Kang, Leonard E. Klebanoff, Alex A. Baker, Donald F. Cowgill, Vitalie Stavila, Jonathan R. I. Lee, Michael H. Nielsen, Keith G. Ray, Yisheng Liu, Brandon C. Wood
International Journal of Hydrogen Energy 43, 14507, 2018 -
Phenyl/Perfluorophenyl Stacking Interactions Enhance Structural Order in Two-Dimensional Covalent Organic Frameworks
Wade A. Braunecker, Katherine E. Hurst, Keith G. Ray, Zbyslaw R. Owczarczyk, Madison B. Martinez, Noemi Leick, Amy Keuhlen, Alan Sellinger, and Justin C. Johnson
Crystal Growth & Design 18, 4160, 2018 -
Electronic structure and surface properties of MgB2 (0001) upon oxygen adsorption
Chang-Eun Kim, Keith G. Ray, David F. Bahr, and Vincenzo Lordi
Physical Review B 97, 195416, 2018 -
Elucidating the mechanism of MgB2 initial hydrogenation via a combined experimental–theoretical study
Keith G. Ray, Leonard E. Klebanoff, Jonathan R. I. Lee, Vitalie Stavila, Tae Wook Heo, Patrick Shea, Alexander A. Baker, Shinyoung Kang, Michael Bagge-Hansen, Yi-Sheng Liu, James L. White, and Brandon C. Wood
Physical Chemistry Chemical Physics 19, 22646, 2017 -
Magnetic stability of oxygen defects on the SiO2 surface
Nicole Adelstein, Donghwa Lee, Jonathan L. DuBois, Keith G. Ray, Joel B. Varley, and Vincenzo Lordi
AIP Advances 7, 025110, 2017 -
Nanointerface-Driven Reversible Hydrogen Storage in the Nanoconfined Li–N–H System
Brandon C. Wood, Vitalie Stavila, Natchapol Poonyayant, Tae Wook Heo, Keith G. Ray, Leonard E. Klebanoff, Terrence J. Udovic, Jonathan R. I. Lee, Natee Angboonpong, Joshua D. Sugar, and Pasit Pakawatpanurut
Advanced Materials Interfaces 4, 1600803, 2017 -
Gas Membrane Selectivity Enabled by Zeolitic Imidazolate Framework Electrostatics
K. G. Ray, D. L. Olmsted, Jessica M. R. Burton, Y. Houndonougbo, B. B. Laird, M. Asta
Chemistry of Materials 26, 3976, 2014 -
Origins of CH4/CO2 Adsorption Selectivity in Zeolitic Imidazolate Frameworks: A van der Waals Density Functional Study
K. G. Ray, D. L. Olmsted, Y. Houndonougbo, B. B. Laird, M. Asta
Journal of Physical Chemistry C 117, 14642, 2013 -
A Combined Experimental–Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks
Y. Houndonougbo, C. Signer, N. He, W. Morris, H. Furukawa, K. G. Ray, D. L. Olmsted, M. Asta, B. B. Laird, and O. M. Yaghi
Journal of Physical Chemistry C 117, 10326, 2013 -
A combined experimental-computational study on the effect of topology on carbon dioxide adsorption in zeolitic imidazolate frameworks
W. Morris, N. He, K. G. Ray, P. Klonowski, H. Furukawa, I. N. Daniels, Y. A. Houndonougbo, M. Asta, O. M. Yaghi, B. B. Laird
Journal of Physical Chemistry C 116, 24084, 2012 -
van der Waals density functional study of CO 2 binding in zeolitic imidazolate frameworks
K. G. Ray, D. Olmsted, N. He, Y. Houndonougbo, B. B. Laird, M. Asta
Physical Review B 85, 085410, 2012 -
Structural and vibrational properties of α-MoO 3 from van der Waals corrected density functional theory calculations
H. Ding, K. G. Ray, V. Ozolins, M. Asta
Physical Review B 85, 012104, 2012 -
Probing nanoscale solids at thermal extremes
G. E. Begtrup, K. G. Ray, B. M. Kessler, T. D. Yuzvinsky, H. Garcia, A. Zettl
Physical Review Letters 99, 155901, 2007