Theoretical and Computational Chemistry

Hyung Kim

Department of Chemistry
Carnegie Mellon University
4400 Fifth Ave., Pittsburgh, PA 15213

Office: Mellon Institute 512
Phone: (412) 268 6489
Fax: (412) 268 1061
Department of Chemistry profile

Chemical reactions and related static and dynamic spectroscopy in solution are fundamentally different from those in the gas phase. This is due to solvation, i.e., strong coupling between the reaction system and solution environment via repulsion, dispersion and electrostatic interactions, which is absent in the gas phase. As a result, not only reaction kinetics and thermodynamics but also reaction mechanisms can be altered significantly in solution, compared to the gas phase. Solvation also plays a central role in the formation of biomolecules’ 3D structures that enable their functions.

water molecules

Our main research goal is to gain theoretical understanding of condensed-phase chemical and electrochemical processes at the molecular level with proper account of solvation effects. We 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. Our primary focus is on solution systems that have important environmental, biological or energy implications.

Our specific thrust areas include:

Selected Publications

Y. Shim and H. J. Kim, Nanoporous Carbon Supercapacitors in an Ionic Liquid: A Computer Simulation Study, ACS Nano 4, 2345–2355 (2010). Also highlighted in NPG Asia Materials 2 (2010).

H. Kim, M. Y. Choi, H. J. Kim and M. Llinás, Conformational Dynamics and Ligand Binding in the Multi-Domain Protein PDC109, PLoS One 5(2): e9180 (2010).

N. R. Dhumal, H. J. Kim and J. Kiefer, Molecular Interactions in 1-Ethyl-3-methylimidazolium Acetate Ion Pair: A Density Functional Study, J. Phys. Chem. A 113, 10397–10404 (2009).

Y. Shim and H. J. Kim, On Dielectric Relaxation, Ion Conductivity, Solvent Rotation and Solvation Dynamics in a Room-Temperature Ionic Liquid, J. Phys. Chem. B 112, 11028–11038 (2008).

Y. Shim and H. J. Kim, MD Study of SN1 Reactivity of 2-Chloro-2-methylpropane in the Room-Temperature Ionic Liquid 1-Ethyl-3-methylimidazolium Hexafluorophosphate, J. Phys. Chem. B 112, 2637–2643 (2008).