Eunja Kim's expertise is in computational materials research, mainly focused on materials for energy and device applications. She has extensive experience in carrying out atomistic modeling and simulations to investigate the structure-property relationship of critical materials including semiconductors, super hard materials, energetic materials, molten salts, hydrogen storage materials, fuel/waste forms, and cladding materials. She has authored or co-authored over 127 publications in high-impact journals.

• STARS - UTEP (09/01/2021)

• Ph D in Solid State Physics, Jeonbuk National University (1996)

• Crystal and Electronic Structures of A2NaIO6 Periodate Double Perovskites (A= Sr, Ca, Ba): Candidate Wasteforms for I-129 Immobilization Inorganic Chemistry 59 24 (2020), Sarah E. O’Sullivan, Eduardo Montoya, Shi-Kuan Sun, Jonathan George, Cameron Kirk, Malin C. Dixon Wilkins, Philippe F. Weck, Eunja Kim, Kevin S. Knight, Neil C. Hyatt.
• Radionuclide incorporation in negative thermal expansion $\alpha$-Zr (WO4) 2: A density functional theory study Chemical Physics Letters 744 (2020), Eunja Kim, Philippe F. Weck, Jeffery A. Greathouse, Margaret E. Gordon, Charles R. Bryan.
• Strain-controlled magnetic ordering in 2D carbon metamaterials Carbon 161 (2020), Dan Liu, Eunja Kim, Philippe F. Weck, Tom\'anek, David.
• Thermodynamic properties of metaschoepite predicted from density functional perturbation theory Chemical Physics Letters 757 (2020), Philippe F. Weck, Jov\'e-Col\'on, Carlos F, Eunja Kim.
• Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface Journal of Physics: Condensed Matter 32 8 (2020), Jeffery A. Greathouse, Philippe F. Weck, Margaret E. Gordon, Eunja Kim, Charles R. Bryan.
• A comprehensive assessment of the low-temperature thermal properties and thermodynamic functions of CeO2 The Journal of chemical physics 151 4 (2019), Tyler D. Morrison, Elizabeth S. Wood, Phillippe F. Weck, Eunja Kim, Sung O. Woo, Andrew T. Nelson, Donald G. Naugle.
• Diffusion of carbon adatoms on gold ion trap electrode surfaces 2019 (2019), Hossein Jooya, Kyle S. McKay, Eunja Kim, Phil Weck, David Pappas, Dustin Hite, Hossein Sadeghpour.
• Elucidating Structure--Spectral Property Relationships of Negative Thermal Expansion Zr₂ (WO₄)(PO₄) ₂: A First-Principles Study with Experimental Validation Journal of physical chemistry (2019), Philippe F. Weck, Eunja Kim, Margaret E. Gordon, Jeffery A. Greathouse, Stephen P. Meserole, Charles R. Bryan.
• Fluorine chemistry at extreme conditions: Possible synthesis of $ HgF_4$ Papers in Physics 11 (2019), Michael G. Pravica, Sarah Schyck, Blake Harris, Petrika Cifligu, Eunja Kim, Brant Billinghurst.
• Generating Thermodynamic Data for Geochemical and SNF Degradation Models: A First-Principles Approach. Sandia National Lab.(SNL-NM), Albuquerque, NM (United States) (2019), Philippe F. Weck, Eunja Kim, Carlos F. Jove-Colon.
• High pressure behavior of mercury difluoride (HgF2) Chemical Physics Letters 724 (2019), Sarah Schyck, Egor Evlyukhin, Eunja Kim, Michael Pravica.
• POTENTIAL USE OF NOVEL Zr-PW WASTEFORMS FOR RADIONUCLIDE WASTE STREAMS. Sandia National Lab.(SNL-NM), Albuquerque, NM (United States) (2019), Charles R. Bryan, Margaret E. Gordon, Philippe F. Weck, Jeffery A. Greathouse, Eunja Kim, Clay Payne.
• Structural Properties of Crystalline and Amorphous Zirconium Tungstate from Classical Molecular Dynamics Simulations. Sandia National Lab.(SNL-NM), Albuquerque, NM (United States) (2019), Jeffery A. Greathouse, Philippe F. Weck, Margaret E. Gordon, Eunja Kim, Charles R. Bryan.
• Structure--thermodynamics relationship of schoepite from first-principles Physical Chemistry Chemical Physics 21 46 (2019), Philippe F. Weck, Jov\'e-Col\'on, Carlos F, Eunja Kim.
• Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations SN Applied Sciences 1 SAND2018-13925J (2019), Rosendo B. Nevarez, Eunja Kim, Bradley C. Childs, Henrik Braband, Laurent Bigler, Urs Stalder, Roger Alberto, Philippe F. Weck, Frederic Poineau.
• Ab initio study of zirconium (IV) chloride. Sandia National Lab.(SNL-NM), Albuquerque, NM (United States); Sandia~… (2018), Eunja Kim, Philippe F. Weck, Rosendo Borjas, Eswari Balasekaran, Frederic Poineau.
• Assessing exchange-correlation functionals for elasticity and thermodynamics of $\alpha$-ZrW2O8: A density functional perturbation theory study Chemical Physics Letters 698 (2018), Philippe F. Weck, Eunja Kim, Jeffery A. Greathouse, Margaret E. Gordon, Charles R. Bryan.
• Coverage dependence of carbon induced work-function changes on Au (110)-(2$\backslash$texttimes 1). Bulletin of the American Physical Society 63 (2018), Hossein Z Jooya, Eunja Kim, Dustin A. Hite, Kyle S. McKay, David P. Pappas, Phil F. Weck, Hossein R. Sadeghpour.
• Coverage dependence of carbon induced work-function changes on Au (110)-(2$\times$ 1) 2018 (2018), Hossein Z. Jooya, Eunja Kim, Dustin A. Hite, Kyle S. McKay, David P. Pappas, Phil F. Weck, Hossein R. Sadeghpour.
• Crystal structure of zirconium tetrachloride revisited 255 (2018), Rosendo B. Nevarez, Samundeeswari Balasekaran, Eunja Kim, Philippe Weck, Frederic Poineau.
• Enhanced superconducting transition temperature in electroplated rhenium Applied Physics Letters 112 18 (2018), David P. Pappas, Donald E. David, Russell E. Lake, Mustafa Bal, Ron B. Goldfarb, Dustin A. Hite, Eunja Kim, H-S Ku, JL Long, CRH McRae, others.
• First-principles structural, mechanical, and thermodynamic calculations of the negative thermal expansion compound Zr2 (WO4)(PO4) 2 ACS omega 3 11 (2018), Philippe F. Weck, Eunja Kim, Margaret E. Gordon, Jeffery A. Greathouse, Dingreville, R\'emi, Charles R. Bryan.
• High-pressure-assisted X-ray-induced damage as a new route for chemical and structural synthesis Physical Chemistry Chemical Physics 20 28 (2018), Egor Evlyukhin, Eunja Kim, David Goldberger, Petrika Cifligu, Sarah Schyck, Philippe F. Weck, Michael Pravica.
• Infrared and Raman spectroscopy of $\alpha$-ZrW2O8: A comprehensive density functional perturbation theory and experimental study Journal of Raman Spectroscopy 49 8 (2018), Philippe F. Weck, Margaret E. Gordon, Jeffery A. Greathouse, Charles R. Bryan, Stephen P. Meserole, Mark Rodriguez, Clay Payne, Eunja Kim.
• Lattice dynamics and thermomechanical properties of zirconium (IV) chloride: Evidence for low-temperature negative thermal expansion Chemical Physics Letters 691 (2018), Eunja Kim, Philippe F. Weck, Rosendo Borjas, Frederic Poineau.
• Mechanisms for carbon adsorption on Au (110)-(2$\times$ 1): A work function analysis Surface Science 677 (2018), HZ Jooya, KS McKay, Eunja Kim, PF Weck, DP Pappas, DA Hite, HR Sadeghpour.
• Phosphorus Dimerization in Gallium Phosphide at High Pressure Inorganic chemistry 57 5 (2018), Barbara Lavina, Eunja Kim, Hyunchae Cynn, Philippe F. Weck, Kelly Seaborg, Emily Siska, Yue Meng, William Evans.
• Pressure Induced Structural Changes in Cesium Fluoride: Theory and Experiment 2018 (2018), Eunja Kim, Daniel Sneed, Philippe Weck, Michael Pravica.
• Pressure-Tuneable Visible-Range Band Gap in the Ionic Spinel Tin Nitride Angewandte Chemie International Edition 57 36 (2018), John S. Kearney, Grau\vzinyt\.e, Migl\.e, Dean Smith, Daniel Sneed, Christian Childs, Jasmine Hinton, Changyong Park, Jesse S. Smith, Eunja Kim, Samuel D. Fitch, others.
• Reverse-martensitic hcp-to-fcc transformation in technetium under shock compression Journal of Applied Physics 124 3 (2018), Eunja Kim, Philippe F. Weck, Thomas R. Mattsson.
• Synthesis and processing of meta-stable negative thermal expansion materials Zr2WP2O12 and ZrW2O8 as a wasteform. Sandia National Lab.(SNL-NM), Albuquerque, NM (United States) (2018), Margaret E. Gordon, Charles R. Bryan, Philippe F. Weck, Jeffery A. Greathouse, Clay Payne, Eunja Kim.
• Synthesis of a novel strontium-based wide-bandgap semiconductor via X-ray photochemistry under extreme conditions Journal of Materials Chemistry C 6 46 (2018), Egor Evlyukhin, Eunja Kim, Petrika Cifligu, David Goldberger, Sarah Schyck, Blake Harris, Sindi Torres, George R. Rossman, Michael Pravica.
• Zirconium tetrachloride revisited Acta Crystallographica Section C: Structural Chemistry 74 3 (2018), Rosendo Borjas Nevarez, Samundeeswari M. Balasekaran, Eunja Kim, Philippe Weck, Frederic Poineau.

• Incorporating density functional theory modeling to predict the chemical behavior of high-yielding fission products (Cs-137, I-129) in a UO2 framework in conjunction with experimental validity (2022), Eddie Montoya, Eunja Kim.
• High temperature reactions of simulated uranium oxide pellets doped with cesium and iodide matrices (2022), Eddie Montoya, Eunja Kim.
• Incorporating density functional theory modeling to predict the chemical behavior of high-yielding fission products (Cs-137, I-129) in a UO2 framework in conjunction with experimental validity (2022), Eddie Montoya, Eunja Kim, Ken Czerwinski.
• From the Front-end to the Back-end of the Nuclear Fuel cycles: An Integrated Computational Strategy (2022), Volume Albuquerque, Eunja Kim.
• Incorporating density functional theory modeling to predict the chemical behavior of high-yielding fission products in a UO2 framework in conjunction with experimental validity (2021), Volume Las Vegas, E Montoya, Eunja Kim.
• Incorporating density functional theory modeling to predict the chemical behavior of high-yielding fission products( Cs-137,I-129) in a UO2 framework in conjunction with experimental validity (2021), Volume zoom, E. Montoya, Andrew Swift, Rebecca Lowe, Ken Czerwinski, Eunja Kim.
• Investigations of B-site Ordered Double Perovskite Sr2NaIO6 (2020), Cameron Kirk, Eunja Kim.
• Semiconducting layered transition-metal dichalcogenides: insights from first-principles (2020), Eunja Kim.
• "Cubic boron carbonitride for advanced electronic applications to modernizing communication technology (2020), Eunja Kim.

• DFT CALCULATIONS OF UO3
• Computational and Experimental Investigation of Thermal-Mechanical- Chemical Mechanisms of High-burnup Spent Nuclear Fuel (SNF) Processes at Elevated Temperatures and Degradation Behavior in Geologic Repositories