Hyung Kim

Personal | Department
Department of Chemistry, Carnegie Mellon University
Ph.D., Chemistry, State University of New York at Stony Brook, 1988

The main research goal of the Kim group is to gain theoretical understanding of condensed-phase chemical and electrochemical processes at the molecular level with proper account of solvation effects. They develop and apply analytic models and computational methods, viz., statistical mechanics theory, quantum chemistry tools and molecular dynamics simulations, to quantify solvation effects on free energetics and dynamics of chemical reactions and related spectroscopy in homogeneous and heterogeneous environments. Their primary focus is on solution systems that have important environmental, biological or energy implications. 

Our specific thrust areas include:

  • Solvation and chemical reactions in green solvents: The primary focus is on chemical reactions involving charge shift (e.g., SN1 and electron transfer reactions) and related dynamics (e.g., dielectric relaxation and vibrational energy relaxation) in environmentally benign green solvents, in particular, room-temperature ionic liquids and supercritical water.
  • Energy storage: Supercapacitors and pseudocapacitors: The main effort is directed towards quantitation of how electrode properties such as size and shape of carbon micropores and electrolyte properties, e.g., ion size, density and conductivity, control the energy and power densities of EDLCs.
  • Structure and dynamics of multi-domain proteins: The current thrust is to investigate specific bindings and interactions between domains of plasminogen using various simulation techniques.
Most Cited Publications: 


  1. "Mass spectrum of chiral ten-dimensional N=2 supergravity on S5," H. J. Kim, L. J. Romans, and P. van Nieuwenhuizen, Phys. Rev. D 32, 389 (1985)
  2. "Nanoporous Carbon Supercapacitors in an Ionic Liquid: A Computer Simulation Study," Youngseon Shim and Hyung J. Kim, ACS Nano 4, 2345 (2010)
  3. "Equilibrium and nonequilibrium solvation and solute electronic structure. I. Formulation," Hyung J. Kim and James T. Hynes, The Journal of Chemical Physics 93, 5194 (1990)
  4. "Equilibrium and nonequilibrium solvation and solute electronic structure. III. Quantum theory," Hyung J. Kim and James T. Hynes, The Journal of Chemical Physics 96, 5088 (1992)
  5. "Solvation in molecular ionic liquids," Y. Shim, Jinsong Duan, M. Y. Choi, Hyung J. Kim, The Journal of Chemical Physics 119, 6411 (2003)
  6. "A Theoretical Model for SNl Ionic Dissociation in Solution. 1. Activation Free Energetics and Transition-State Structure," Hyung J. Kim and James T. Hynes, J. Am. Chem. SOC. 114, 10508 (1992)
Recent Publications: 
  1. "A Molecular Dynamics Study of Water Flow Across Multiple Layers of Pristine, Oxidized, and Mixed Regions of Graphene Oxide: Effect of Graphene Oxide Layer-to-Layer Distance," Jon Alexander Lewis Willcox and Hyung J Kim, J. Phys. Chem. C, (2017)
  2. "Synthesis, conductivity, and vibrational spectroscopy of tetraphenylphosphonium bis(trifluoromethanesulfonyl)imide," Boumediene Haddad, Annalisa Paolone, DidierVillemin, Moumene Taqiyeddine, El-habib Belarbi, Serge Bresson, Mustapha Rahmouni, Nilesh R. Dhumal, Hyung J. Kim, Johannes Kiefer, Journal of Molecular Structure 1146, 203 (2017)
  3. "Removal of Confined Ionic Liquid from a Metal Organic Framework by Extraction with Molecular Solvents," Manish P. Singh, Nilesh R. Dhumal, Hyung J. Kim, Johannes Kiefer, and James A. Anderson, J. Phys. Chem. C 121, 10577 (2017)
  4. "Dielectric Relaxation of the Ionic Liquid 1-Ethyl-3-methylimidazolium Ethyl Sulfate: Microwave and Far-IR Properties," Nilesh R. Dhumal, Johannes Kiefer, David Turton, Klaas Wynne, and Hyung J. Kim, J. Phys. Chem. B 121, 4845 (2017)
  5. "Influence of methyl and propyl groups on the vibrational spectra of two imidazolium ionic liquids and their non-ionic precursors," Boumediene Haddad, Drai Mokhtar, Mimanne Goussem, El-habib Belarbib, Didier Villemin, Serge Bressone, Mustapha Rahmouni, Nilesh R. Dhumal, Hyung J. Kim, Johannes Kiefer, Journal of Molecular Structure 1134, 582 (2017)
  6. "Molecular-like Transformation from PhSe-Protected Au25 to Au23 Nanocluster and Its Application," Yongbo Song, Hadi Abroshan, Jinsong Chai, Xi Kang, Hyung J. Kim, Manzhou Zhu, and Rongchao Jin, Chem. Mater. 29, 3055 (2017)

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