Eunja Kim has expertise 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, fuel/waste forms, and cladding materials. She has authored or co-authored over 120 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.
• 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.
• Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface Journal of Physics: Condensed Matter 32 8 (2019), Jeffery A. Greathouse, Philippe F. Weck, Margaret E. Gordon, Eunja Kim, Charles R. Bryan.
• 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 x 1): A work function analysis (2018), Dustin A. Hite, Hossein Jooya, Kyle S. McKay, Eunja Kim, Philippe F. Weck, David P. Pappas, HR Sadeghpour, others.
• 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.
• Adsorption of Chlorine on Zr (0001) Surface: First-Principles Predictions Transactions of the American Nuclear Society 116 (2017), Eunja Kim, Rosendo Borjas, Frederic Poineau, Philippe F. Weck.
• Computational study of semiconducting layered technetium chalcogenide compounds 253 (2017), Eunja Kim, Philippe Weck, Frederic Poineau, Alfred Sattelberger, Ken Czerwinski.
• Density Functional Perturbation Theory Analysis of Negative Thermal Expansion Materials: A Combined Computational and Experimental Study of $\alpha$-ZrW2O8 Journal of Physical Chemistry. C 49 SAND-2017-10642J (2017), Philippe F. Weck, Margaret E. Gordon, Charles R. Bryan, Jeffery A. Greathouse, Stephen Meserole, Mark Rodriguez, Clay Payne, Eunja Kim.
• Electric-field noise and carbon diffusion on Au (110) 875 12 (2017), Eunja Kim, A Safavi-Naini, DA Hite, KS McKay, DP Pappas, PF Weck, HR Sadeghpour.
• Electric-field noise from carbon-adatom diusion on a Au (110) surface: first-principles calculations and experiments 2017 (2017), Hossein Sadeghpour, Eunja Kim, Arghavan Safavi-Naini, Philippe Weck, Dustin Hite, Kyle McKay, David Pappas.
• Electrochemical studies of technetium--ruthenium alloys in HNO 3: Implications for the behavior of technetium waste forms Radiochemistry 59 1 (2017), Frederic Poineau, Daniel J. Koury, J Bertoia, DG Kolman, EJ Mausolf, GS Goff, Eunja Kim, G Jarvinen, KE German, Kenneth R. Czerwinski.
• Forcing Cesium into higher oxidation states using useful hard X-ray induced chemistry under high pressure 950 4 (2017), D Sneed, Michael Pravica, Eunja Kim, Ning Chen, Candace Park, M White.
• High-pressure equation of state of cesium fluoride to 120;\# 8197; GPa Argonne National Lab.(ANL), Argonne, IL (United States). Advanced Photon~… (2017), Daniel Sneed, Michael Pravica, Eunja Kim, Philippe F. Weck, Michael Pravica, Eunja Kim, Philippe F. Weck.
• Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements Scientific reports 7 1 (2017), Philippe F. Weck, Eunja Kim, Yifeng Wang, Jessica N. Kruichak, Melissa M. Mills, Edward N. Matteo, Roland J. Pellenq.
• Phosphorous dimerization in GaP at high pressure arXiv preprint arXiv:1709.06667 (2017), Barbara Lavina, Eunja Kim, Hyunchae Cynn, Philippe F. Weck, Kelly Seaborg, Emily Siska, Yue Meng, William Evans.
• Rb adsorbate-induced negative electron affinity on quartz 875 12 (2017), JA Sedlacek, Eunja Kim, ST Rittenhouse, PF Weck, HR Sadeghpour, JP Shaffer.
• Synthesis of novel materials via useful hard x-ray photochemistry 2017 (2017), Michael Pravica, Daniel Sneed, Eunja Kim, Chanyong Park.

• 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.

• 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

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