Carnegie Mellon University

Hyung Kim

Hyung J. Kim

Professor, Chemistry

  • Mellon Institute 512
5000 Forbes Avenue
Pittsburgh, PA 15213


  • 2002–present, Professor of Chemistry, Carnegie Mellon University
  • 2002–2015, Head of Chemistry, Carnegie Mellon University
  • 2001–2002, Interim Head of Chemistry, Carnegie Mellon University
  • 1998–2002, Associate Professor of Chemistry, Carnegie Mellon University
  • 1992–1998, Assistant Professor of Chemistry, Carnegie Mellon University
  • 1988–1992, Postdoctoral research fellow, University of Colorado, Boulder


Ph.D., 1988, State University of New York at Stony Brook


Kim's research theme is theoretical understanding of chemical reactions and related phenomena in homogeneous and heterogeneous environments. Areas of expertise include ab initio and classical simulations of reactive and non-reactive processes in solution and at interfaces.


A Molecular Dynamics Study of Water Flow Across Multiple Layers of Pristine, Oxidized, and Mixed Regions of Graphene Oxide Jon A. L. Willcox and H. J. Kim, ACS Nano 201711, 2187–2193.

Spectroscopic and MD Study of Dynamic and Structural Heterogeneities in Ionic Liquids Eric C. Wu, H. J. Kim and Linda A. Peteanu, J. Phys. Chem. B 201712, 1100–1107.

A Mechanistic Insight into Organocatalytic Properties of Imidazolium-Based Ionic Liquids and a Positive Co-Solvent Effect on Cellulose Modification Reactions in an Ionic Liquid Ryohei Kakuchi, Ryo Ito, Shuhei Nomura, Hadi Abroshan, Kazuaki Ninomiya, Tomoyuki Ikai, Katsuhiro Maeda, H. J. Kim and Kenji Takahashi, RSC Adv. 20177, 9423–9430.

Gold Nanoclusters Promote Electrocatalytic Water Oxidation at the Nanocluster/CoSe2 InterfaceShuo Zhao, Renxi Jin, Hadi Abroshan, Chenjie Zeng, Hui Zhang, Stephen D. House, Eric Gottlieb, H. J. Kim, Judith C. Yang and Rongchao Jin, J. Am. Chem. Soc. 2017139, 1077–1080.

CO2 capture in ionic liquid 1-alkyl- 3-methylimidazolium acetate: A concerted mechanism without carbeneFangyong Yan, Nilesh R. Dhumal and H. J. Kim, Phys. Chem. Chem. Phys. 201719, 1361–1368.

A Molecular Dynamics Study of the Ionic Liquid, Choline Acetate Jon A. L. Willcox, Hyunjin Kim and H. J. Kim, Phys. Chem. Chem. Phys. 201618, 14850–14858.

MD Study of Stokes Shifts in Ionic Liquids: Temperature Dependence Eric Wu and H. J. Kim, J. Phys. Chem. B 2016120, 4644–4653.

A Computer Simulation Study of Graphene Oxide Supercapacitors: Charge Screening Mechanism S.-W. Park, A. D. DeYoung, N. R. Dhumal, Y. Shim, H. J. Kim and Y. Jung, J. Phys. Chem. Lett. 20167, 1180–1186.

Theoretical study of interactions of a Li+(CF3SO2)2N ion pair with CR3(OCR2CR2)nOCR3 (R = H or F)
Hadi Abroshan, Nilesh R. Dhumal, Youngseon Shim and Hyung J. Kim, Phys. Chem. Chem. Phys.201618, 6754–6762.

Molecular mechanism for the activation of Au25(SCH2CH2Ph)18 nanoclusters by imidazolium-based ionic liquids for catalysis
Hadi Abroshan, Gao Li, Jizhi Lin, Hyung J. Kim, Rongchao Jin, Journal of Catalysis2016337, 72–79

Molecular Interactions of a Cu-Based Metal Organic Framework with a Confined Imidazolium-Based Ionic Liquid: A Combined Density-Functional Theory and Experimental Vibrational Spectroscopy Study N. R. Dhumal, M. P. Singh, J. A. Anderson, J. Kiefer and H. J. Kim, J. Phys. Chem. C 2016120, 3295–3304.

On the Structural Stability of Ionic Liquid/IRMOF Composites: A Computational Study
H. Abroshan and H.J. Kim, Phys. Chem. Chem. Phys. 201517, 6248–6254.

Experimental and Mechanistic Understanding of Aldehyde Hydrogenation Using Au25 Nanoclusters with Lewis Acids: Unique Sites for Catalytic Reactions
G. Li, H. Abroshan, Y. Chen, R. Jin and H.J. Kim, J. Am. Chem. Soc. 2015137, 14295–14304.