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.
- "Mass spectrum of chiral ten-dimensional N=2 supergravity on S5," HJ Kim, LJ Romans, and P van Nieuwenhuizen. Physical Rev D 32.2 (1985)
- "Nanoporous Carbon Supercapacitors in an Ionic Liquid: A Computer Simulation Study," Youngseon Shim and Hyung J. Kim, ACS Nano 4, 2345 (2010)
- "Equilibrium and nonequilibrium solvation and solute electronic structure I. Formulation," HJ Kim and JT Hynes. Journal of Chemical Physics 93.7 (1990)
- "Equilibrium and nonequilibrium solvation and solute electronic structure. III. Quantum theory," HJ Kim and JT Hynes. Journal of Chemical Physics 96.7 (1992)
- "Solvation in molecular ionic liquids," Y SHim, J Duan, MY Choi, and HJ Kim. Journal of Chemical Physics 119.13 (2003)
- "Vibrational spectroscopy of imidazolium-based ionic liquids: A combined MD/DFT study," J Liu, H Kim, NR Dhumal, and HJ Kim. Journal of Molecular Liquids 292 (2019)
- "Modeling neural circuit, blood-brain barrier, and myelination on a microfluidic 96 well plate," SR Lee, S Hyung, S Bang, Y Lee, J Ko, S Lee, HJ Kim, and NL Jeon, Biofabrication 11.3 (2019)
- "Gold-Paladium Nanoalloys Supported by Graphene Oxide and Lamellar TiO2 for Direct Synthesis of Hydrogen Peroxide," S Guo, S Zhang, Q Fang, H Abroshan, HJ Kim, M Haruta, and G Li. ACS Applied Materials & Interfaces 10.47 (2018)
- "Theoretical Study of Alkylculfonic Acids: Force-Field Development and Molecular Dynamics Simulations." Jiannan Liu, Nilesh R Dhumal, and Hyung J Kim. Journal of Phys. Chem. B 122.42 (2018)
- "Deconvolution of Conformational Equilibria in Methimazolium-Based Ionic Liquid Ion Pair: Infrared Spectroscopic and Computational Study." Nilesh R. Dhumal, Arsalan Mirjafari, and Hyung J Kim. Journal of Molecular Liquids 266 (2018)