Research Interests

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, 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.

Ph.D., Physics, University of California at Berkeley

M.A., Physics, University of California at Berkeley

B.A., Mathematics and Physics, University of California at Berkeley

1. 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
2. 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
3. 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
4. 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
5. 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
6. 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
7. 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
8. 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
9. 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
10. 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
11. 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
12. van der Waals density functional study of CO₂ 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
13. Structural and vibrational properties of α-MoO₃ from van der Waals corrected density functional theory calculations, H. Ding, K. G. Ray, V. Ozolins, M. Asta, Physical Review B 85, 012104, 2012
14. 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