Eunja Kim, PhD : Publications



PCCP Cover image
P. F. Weck, E. Kim, et al.,
"Dimer-Induced Stabilization of H Adsorbate Cluster on BN(0001) Surface"
JPCB Cover image
E. Kim et al.,
"Nanoscale building blocks for the development of novel proton-exchange membrane fuel cells"
JCP Cover image
K. Chang, E. Kim, P. F. Weck, D. Tománek, "Nanoconfinement effects on the reversibility of hydrogen storage in ammonia borane: A first-principles study", J. Chem. Phys., Vol. 134, June 7, 2011
DT Cover image
P. F. Weck, E. Kim , K. R. Czerwinski, "Semiconducting layered technetium dichalcogenides: insights from first-principles" Dalton Trans., Vol. 42, 15288, November 21, 2013
CPL Cover image
P. F. Weck, E. Kim , C. F. Jove-Colon, D. C. Sassani, "First-Principles Study of Anhydrite, Polyhalite and Carnallite", Chem. Phys. Lett., Vol. 594, Feb. 20, 2014


Publications:

[88] Weck P. F., Kim E., "Solar Energy Storage in Phase Change Materials: First-Principles Thermodynamic Modeling of Magnesium Chloride Hydrates", J. Phys. Chem. C , in press (2014).
[87] Weck P. F., Kim E., Jove-Colon C. F., Sassani D. C., "First-Principles Study of Anhydrite, Polyhalite and Carnallite", Chem. Phys. Lett. 594, 1-5 (2014) [Cover page].
[86] Kim E., Weck P. F., Taylor C. D., Olatunji-Ojo O., Liu X.-Y., Mausolf E., Jarvinen G., Czerwinski K. R., "First-principles and kinetic Monte Carlo simulation studies of the reactivity of Tc(0001), MoTc(111) and MoTc(110) surfaces", J. Electrochem. Soc. 161, C83-C88 (2014).
[85] Poineau F., German K. E., Burton-Pye B. P., Weck P. F., Kim E., Kriyzhovets O., Safonov A., Ilin V., Francesconi L. C., Sattelberger A. P., Czerwinski K. R., "Speciation of Technetium Peroxo Complexes in Sulfuric Acid Revisited", J. Rad. Nucl. Chem. , (2014).
[84] Malliakas C. D., Poineau F., Johnstone E. V., Weck P. F., Kim E., Scott B. L., Forster P. M., Kanatzidis M. G., Czerwinski K. R., Sattelberger A. P., "β-Technetium Dichloride: Solid-State Modulated Structure, Electronic Structure and Physical Properties", J. Am. Chem. Soc. 135, 15955 (2013).
[83] Weck P. F., Kim E., Czerwinski K. R., "Semiconducting Layered Technetium Dichalcogenides: Insights from First-Principles", Dalton Trans. 42, 15288 (2013) [Cover Page][selected as Dalton Transactions "Hot Article"].
[82] Poineau F., Weck P. F., Burton-Pye B. P., Kim E., Francesconi L. C., Sattelberger A. P., German K. E., Czerwinski K. R., "Diperoxo Pertechnetic Acid Revealed by Spectroscopic and Quantum Chemical Studies", Eur. J. Inorg. Chem. 26, 4595 (2013).
[81] Safavi-Naini A., Kim E., Weck P. F., Rabl P., Sadeghpour H. R., "Influence of monolayer contamination on electric-field-noise heating in ion traps", Phys. Rev. A 87, 023421 (2013).
[80] Poineau F., Weck P. F., Burton-Pye B. P., Denden I., Kim E., Kerlin W., German K. E., Fattahi M., Francesconi L. C., Sattelberger A. P., Czerwinski K. R., "Reactivity of pertechnetic acid with methanol in sulfuric acid: technetium sulfates complexes revealed by X-ray absorption spectroscopy and first-principles calculations", Dalton Trans. 42 (Communication), 4348 (2013).
[79] Weck P. F., Kim E., Jove-Colon C. F., Sassani D. C., "On the role of strong electron correlations in the surface properties and chemistry of uranium dioxide", Dalton Trans. 42, 4570 (2013).
[78] Bhattacharyya A., Kim E., Weck P. F., Forster P. M., Czerwinski K. R., "Trivalent actinide and lanthanide complexation of 5,6-Dialkyl-2,6-Bis-(1,2,4-triazin-3-yl)pyridine (RBTP; R=H, Me, Et) derivatives: a combined experimental and first-principles study", Inorg. Chem. 52, 761 (2013).
[77] Johnstone E. V., Weck P. F., Poineau F., Kim E., Forster P. M., Sattelberger A. P., Czerwinski K. R., "X-Ray crystallographic and first-principles theoretical studies of K2TcOCl5 and UV-Visible investigation of the [TcOCl5]2- and [TcOCl4]- ions", Eur. J. Inorg. Chem. (Communication) 2013, 1097 (2013).
[76] Weck P. F., Kim E., Jove-Colon C. F., Sassani D. C., "Spent nuclear fuel and its corrosion products: a quantum-mechanical modeling investigation", Am. Nucl. Soc. Proc. , in press (2013).
[75] Weck P. F., Kim E., Jove-Colon C. F., Sassani D. C., "Structures of uranyl peroxide hydrates: a first-principles study of studtite and metastudtite", Dalton Trans. 41, 9748 (2012).
[74] Poineau F., Johnstone E., Weck P. F., Forster P., Kim E., Czerwinski K. R., Sattelberger A. P., "β-technetium trichloride: formation, structure and first-principles calculations", Inorg. Chem. 51 (Communication), 4915 (2012).
[73] Ferrier M., Weck P. F., Poineau F., Kim E., Stebbins A., Ma L., Sattelberger A. P., Czerwinski K. R., "First evidence for the formation of technetium oxosulfide complexes: synthesis, structure and characterization", Dalton Trans. 41, 6291 (2012).
[72] Silva G. W. C., Weck P. F., Kim E., Yeamans C. B., Cerefice G. S., Sattelberger A. P., Czerwinski K. R., "Crystal and electronic structures of neptunium nitrides synthesized using a fluoride route", J. Am. Chem. Soc. 134, 3111 (2012).
[71] Poineau F., Johnstone E., Weck P. F., Kim E., Conradson S. D., Sattelberger A. P., Czerwinski K. R., "On the structure of β-molybdenum dichloride", Inorg. Chem. 51, 4965 (2012).
[70] Lavina, B.,Dera P., Kim E., Meng Y., Downs R. T., Weck P. F., Sutton S. R. and Zhao Y., "Discovery of the recoverable high-pressure iron oxide Fe4O5" , Proc. Natl. Acad. Sci. USA 108, 17281 (2011).
[69] Chang K., Kim E., Weck P. F., Tománek D., "Nanoconfinement effects on the reversibility of hydrogen storage in ammonia borane: A first-principles study", J. Chem. Phys. 134, 214501 (2011) [June 7, 2011 Cover Page]. (Top 20 most downloaded paper from the June 2011 volume of J. Chem. Phys.).
[68] Weck P. F., Kim E., Czerwinski K. R., "Interplay between structure, stoichiometry and properties of technetium nitrides", Dalton Trans. 40, 6738 (2011) [selected as Dalton Transactions "Hot Article"].
[67] Poineau F., Malliakas C. D., Weck P. F., Scott B. L., Johnstone E. V., Forster P. M., Kim E., Kanatzidis M. G., Czerwinski K. R., Sattelberger A. P., "Technetium Dichloride: A New Binary Halide Containing Metal-Metal Multiple Bonds", J. Am. Chem. Soc. 133 (Communication), 8814 (2011).
[66] Weck P. F., Gong C.-M. S., Kim E., Thuery P., Czerwinski K. R., "One-dimensional uranium-organic coordination polymers: Crystal and electronic structures of uranyl-diacetohydroxamate", Dalton Trans. 40, 6007 (2011).
[65] Weck P. F., Sergeeva A. P., Kim E., Boldyrev A. I., Czerwinski K. R., "Chemical bonding and aromaticity in trinuclear transition-metal halide clusters", Inorg. Chem. 50, 1039 (2011).
[64] F. Poineau, E. Johnstone, P. Weck, E. Kim, P. Forster, B. Scott, A. P. Sattelberger, K. R. Czerwinski, "Synthesis and Structure of Technetium Trichloride", J. Am. Chem. Soc. 132, 15864 (2010).
[63] P. Weck, E. Kim, F. Poineau, E. E. Rodriguez, A. P. Sattelberger, K. R. Czerwinski, "Structural and electronic trends in rare-earth technetate pyrochlores", Dalton Trans. 39 (Communication), 7207 (2010) [selected as Dalton Transactions "Hot Article"].
[62] M. Pravica, M. Galley, E. Kim, P. Weck, Z. Liu, "A far- and mid-infrared study of HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) under high pressure", Chem. Phys. Lett. 500, 28 (2010).
[61] P. Weck, E. Kim, K. R. Czerwinski, D. Tomanek, "Structural and magnetic properties of Tcn@C60 endohedral metalofullerenes: First-principles predictions, Phys. Rev. B 81, 125448 (2010).
[60] F. Poineau, T. Hartmann, P. Weck, E. Kim , G. W. C. Silva, G. Jarvinen, K. R. Czerwinski, "Structural studies of technetium-zirconium alloys by X-ray diffraction, high-resolution electron microscopy, and first-principles calculations", Inorg. Chem. 49, 1433 (2010).
[59] M. Pravica, E. Kim, S. Tkachev, P. Chow, Y. M. Xiao, "High-pressure studies of melamine", High Pressure Research 30, 65 (2010).
[58] P. Weck, E. Kim , K. R. Czerwinski, "First-principles study of the hexahalogenotechnetate(IV) ions [TcX6]2- [X = Cl, Br]", Chem. Phys. Lett. 487, 190 (2010).
[57] P. Weck, E. Kim, B. Masci, P. Thuery, and K. R. Czerwinski, "Density Functional Analysis of the Trigonal Uranyl Equatorial Coordination in Hexahomotrioxacalix[3]arene-based Macrocyclic Complexes", Inorg. Chem. 49, 1465 (2010).
[56] P. Weck, E. Kim, F. Poineau, K. R. Czerwinski, "Structural evolution and properties of subnanometer Tcn (n = 2-15) clusters", Phys. Chem. Chem. Phys. 11, 10003 (2009).
[55] R. Kumar, S. Rekhi, D. Prabhakaran, M. Somayazulu, E. Kim, J. Cook, T. Stemmler, A. Boothrhoyd, M. Chance, and A. Cornelius, "Structural studies on Na0.75CoO2 thermoelectric material at high pressures", Sol. Stat. Commun. 149, 1712 (2009).
[54] P. Weck, E. Kim, F. Poineau, E. Rodriguez, A. Sattelberger, and K. Czerwinski, "Technetium(IV) Halides Predicted from First-Principles", Inorg. Chem. 48, 6555 (2009).
[53] S. Tkachev, M Pravica, E. Kim, and P. weck, "Raman spectroscopic study of cyclopentane at high pressure", J. Chem. Phys., 130, 204505 (2009).
[52] P. Weck, C. Gobin, E. Kim, and M. Pravica, "Organic Cyclic Difluoramino-nitramines: Infrared and Raman Spectroscopy of 3,3,7,7-tetrakis(difluoramino)octahydro 1,5-dinitro-1,5-diazocine (HNFX)", J. Raman Spectro., 40, 964 (2009).
[51] S. Lee, E. Kim , and C. Kim, "Unzipping of single-walled carbon nanotubes: A tight-binding molecular-dynamics study", J. Kor. Phys. Soc. 54, 682 (2009).
[50] S. Tkachev, M. Pravica, E. Kim, E. Romano, and P. Weck, "High pressure studies of 1,3,5,7-cyclooctatetraene: Experiment and Theory", J. Phys. Chem. A. 112, 11501 (2008).
[49] E. Kim, P. Weck, S. Berber, and D. Tomanek, "Mechanism of fullerene hydrogenation by polyamines: ab initio density functional calculations", Phys. Rev. B 78, 113404 (2008).
[48] P. Weck, E. Kim, S. Lepp, B. Naduvalath, and H. Sadeghpour, "Dimer-Induced Stabilization of H Adsorbate Cluster on BN(0001) Surface", Phys. Chem. Chem. Phys. 10 (Communication), 5184 (2008). [September 14, 2008 Cover Page].
[47] R. Kumar, E. Kim, and A. L. Cornelius, "Structural Phase Transitions in the Potential Hydrogen Storage Compound KBH4 under Compression", J. Phys. Chem. C 112, 8452 (2008).
[46] E. Kim, P. Weck, B. Naduvalath, and C. Bae, "Nanoscale Building Blocks for the Development of Novel Proton-exchange Membrane Fuel Cells", J. Phys. Chem. B (Letter) 112, 3283 (2008).
[45] G. Miller, J. Kintigh, E. Kim, P. F. Weck, S. Berber, and D. Tomanek, "Hydrogenation of Single-Wall Carbon Nanotubes Using Polyamine Reagents: Combined Experimental and Theoretical Study", J. Am. Chem. Soc. 130, 2296 (2008).
[44] E. Kim, R. Kumar, P. F. Weck, A. L. Cornelius, M. Nicol, S. C. Vogel, J. Zhang, M. Hartl, A. Stowe, L. Daemen, and Y. Zhao, "Pressure-driven phase transitions in NaBH4: Theory and experiments", J. Phys. Chem. B 111 (Letter), 13873 (2007).
[43] O. Tschauner, B. Kiefer, Y. Lee, M. Pravica, M. Nicol, and E. Kim, "Structural transition of PETN-I to ferroelastic orthorhombic phase PETN-III at elevated pressures ", J. Chem. Phys. 127, 094502 (2007).
[42] P. F. Weck, E. Kim, N. Balakrishnan, F. Poineau, C. B. Yeamans, K. R. Czerwinski, "First-principles study of single-crystal uranium mono- and dinitride", Chem. Phys. Lett. 443, 82 (2007).
[41] E. Kim, T. Pang, W. Utsumi, V. L. Solozhenko, and Y. Zhao, " Cubic phases of BC2N: A first-principles study", Phys. Rev. B 75, 184115 (2007).
[40] P. F. Weck, E. Kim, N. Balakrishnan, H. Cheng, B. Yakobson "Designing carbon nanoframeworks tailored for hydrogen storage", Chem. Phys. Lett. 439, 354 (2007).
[39] R. Kumar, E. Kim, O. Tschauner, A. Cornelius, M. P. Sulic, and C. M. Jensen, "Pressure-induced structural phase transition in NaAlH4", Phys. Rev. B. 75, 174110 (2007).
[38] P. F. Weck, T. J. D. Kumar, E. Kim, and N. Balakrishnan, " Computational study of hydrogen storage in organometallic compounds", J. Chem. Phys. 126, 094703 (2007).
[37] E. Kim, M. Nicol, H. Cynn, and C. S. Yoo, " Martensitic fcc-to-hcp Transformations in Solid Xenon under Pressure: A First-Principles Study", Phys. Rev. Lett. 96, 035504 (2006).
[36] R. Kumar, A. Cornelius, E. Kim, Y. Shen, S. Yoneda, C. Chen, and M. Nicol, "Novel Pressure Induced Structural Phase Transition in AgSbTe2", Phys. Rev. B 72, 060101 (2005).
[35] I.-K. Oh, J. Singh, E. Kim and C. Chen, "Transferable tight-binding model for germanium", J. Non-Cryst. Solids 351, 1192 (2005).
[34] E. Kim and C. Chen, "Calculation of bulk modulus for highly anisotropic materials", Phys. Lett. A 326, 442 (2004).
[33] E. Kim and C. Chen, "First-principles study of phase stability of BN under pressure", Phys. Lett. A 319, 384 (2003).
[32] E. Kim and C. Chen, "Local bonding behavior and domain size relation for vacancy lines on Si(001)", Phys. Rev. B 66, 205418 (2002).
[31] E. Kim and C. Chen, "Distribution of dimer vacancy lines on Si(001)", Phys. Lett. A 310, 484 (2002).
[30] S. M. Lee, E. Kim, and Y. H. Lee, "Dimer-exchange mechanism in surfactant-mediated Si/Ge epitaxial growth", J. Phys. Chem. B 106(Letter), 891 (2002).
[29] E. Kim, C. Chen, Th. Kohler, M. Elstner, and Th. Frauenheim, "Theoretical study of a body centered tetrahedron phase of carbon nitrides", Phys. Rev. B 64, 094107 (2001).
[28] E. Kim and C. Chen, "Stability of tetragonal crystalline carbon nitride: the nitrogen content dependence", Phys. Lett. A 282, 415 (2001).
[27] E. Kim, C. Chen, Th. Kohler, Elstner, and Th. Frauenheim, "Tetragonal crystalline Carbon Nitrides: Theoretical Prediction", Phys. Rev. Lett. 86, 652 (2001).
[26] E. Kim, C. Chen, T. Pang, and Y. H. Lee, "Ordering of Dimer Vacancies on Si(100) surface", Phys. Rev. B 60, 8680 (1999).
[25] E. Kim, Y. H. Lee, C. Chen, and T. Pang, "Vacancies in a-Si: A tight-binding molecular dynamics approach", Phys. Rev. B 59, 2723 (1999).
[24] E. Kim, S. M. Lee, and Y. H. Lee, "Transferable tight-binding approach of Si-H interactions", Mat. Res. Soc. Symp. Proc. 491, 347 (1998).
[23] S.M. Lee, E. Kim, Y.H. Lee, and N. Kim, "Ge(Si) orderings on double-layer stepped Si(Ge)(001)surfaces", J. Kor. Phys. Soc. 33, 684 (1998).
[22] E. Kim, C. W. Oh, and Y. H. Lee, "Surfactant-mediated Si/Ge epitaxial crystal growth", Mat. Res. Soc. Symp. Proc. 448, 135 (1997).
[21] E. Kim, Y. H. Lee, C. Chen, and T. Pang, "Structural relaxation of vacancies in amorphous silicon", Mat. Res. Soc. Symp. Proc. 467 (1997).
[20] E. Kim, C. W. Oh, and Y. H. Lee, "Diffusion mechanism of Si adatom on a double-layer stepped Si(001) surface", Phys. Rev. Lett. 79, 4621 (1997).
[19] E. Kim and Y. H. Lee, "Defects in Amorphous Si{1-x} Gex Alloys: An Explanation of ESR Signals", Europhys. Lett. 40, 147 (1997).
[18] E. Kim, Y. H. Lee, C. Chen, and T. Pang, "Structural and Vibrational properties of amorphous Si{1-x} Gex Alloys: An ab initio molecular-dynamics study", Phys. Rev. B 56, 10200 (1997).
[17] E. Kim and Y. H. Lee, "Electronic structure of vacancies in amorphous silicon", Phys. Rev. B 51(Brief Report), 5429 (1995).
[16] C. W. Oh, E. Kim, and Y. H. Lee "Kinetic role of a surfactant in island formation", Phys. Rev. Lett. 76, 776 (1996).
[15] E. Kim and Y. H. Lee, "Structure of Si1-xGex alloys", J. Kor. Phys. Soc. 28, 172 (1995).
[14] E. Kim and Y. H. Lee, "Phase separation of Si1-xGex alloys", Proc. Mat. Res. Soc. 378, 1031 (1995).
[13] Y. H. Lee, E. Kim, D.-H. Oh, C. W. Oh, "Fragmentation of C60, C70 by tight-binding molecular-dynamics approach", Synthetic Metals 70, 1495 (1995).
[12] E. Kim and Y. H. Lee, "Transferable tight-binding parameters of Si-H systems", J. Phys.: Conden. Matt. 6, 9561 (1994).
[11] E. Kim and Y. H. Lee, "Structural, electronic, vibrational properties of liquid and amorphous silicon: Tight-binding molecular dynamics approach", Phys. Rev. B 49, 1743 (1994).
[10] Y. H. Lee, E. Kim, D.-H. Oh, C. W. Oh, "Fragmentation of C60, C70, and bulk C60", Proceedings of International Conference on Science and Technology of Synthetic Metals , July 24-29, Seoul, Korea
[9] Y. H. Lee and E. Kim, "Is the vacancy in a-Si different from that in c-Si?", Proc. 22nd International Conference for Physics of Semiconductors , August 15-20, 1994, Vancouver, Canada
[8] Y. H. Lee, E. Kim, and M. Parrinello, "Dynamics of Growth of Si on vicinal silicon (100) surface", Proc. 4th Semicon. Phys. Res. Center , Jeonju (1993).
[7] E. Kim, Y. H. Lee, and J. Y. Lee, "Fragmentation of C60 and C70 clusters", Phys. Rev. B 48, 18230 (1993).
[6] E. K. Song, E. Kim, Y. H. Lee, and Y. G. Huang, "Fully relaxed point defects in crystalline silicon", Phys. Rev. B 48, 1486 (1993).
[5] S. J. Woo, E. Kim, and Y. H. Lee, "Geometric, electronic, and vibrational properties of C50, C60, C70, C80", Phys. Rev. B 47, 6721 (1993).
[4] M. S. Ko, E. Kim, S. J. Woo, D. H. Oh, E. K. Song, and Y. H. Lee, "Study of C:H interactions via tight binding method", New Phys. (Kor.) 33, 68 (1993).
[3] E. Kim, Y. H. Lee, and B. J. Min, "Thermal dissociation of H2* complexes in silicon", J. Kor. Phys. Soc. 26, s107 (1993).
[2] S. J. Woo, E. Kim, S. H. Lee, L. Y. Lee, I. C. Jeon, and S. Y. Hwang, "Bulk modulus of C_{60} molecule via tight binding method", Phys. Lett. A 162, 501 (1992).
[1] E. Kim, Y. H. Lee, K. H. Lee, and H. J. Lee, "Structural stability and vibrational properties of hydrogen complexes in silicon", J. Phys.: Condens. Matter 4, 6443 (1992).




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Eunja Kim, University of Nevada Las Vegas
kimej AT physics.unlv.edu

Last update: February 16, 2012