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.
|Abroshan, Hadi||Graduate Studentfirstname.lastname@example.org|
|De Young, Andrew||Graduate Studentemail@example.com|
|Dhumal, Nilesh||Graduate Studentfirstname.lastname@example.org|
|Kim, Hyunjin||Graduate Studentemail@example.com|
|Liu, Jiannan||Graduate Studentfirstname.lastname@example.org|
|Willcox, Jon||Graduate Studentemail@example.com|
|Wu, Eric||Graduate Studentfirstname.lastname@example.org|
|Yan, Fangyong||Graduate Studentemail@example.com|
- "Nanoporous Carbon Supercapacitors in an Ionic Liquid: A Computer Simulation Study," Youngseon Shim and Hyung J. Kim, ACS Nano 4, 2345 (2010)
- "Dielectric relaxation, ion conductivity, solvent rotation, and solvation dynamics in a room-temperature ionic liquid." Shim, Y., Kim, H.J. Journal of Physical Chemistry B
112(35), pp. 11028-11038 (2008).
- "Solvation, solute rotation and vibration relaxation, and electron-transfer reactions in room-temperature ionic liquids." temperature ionic liquids Shim, Y., Jeong, D., Manjari, S., Moo, Y.C., Kim, H.J. Accounts of Chemical Research
40(11), pp. 1130-1137 (2007).
- "Molecular interactions in l-ethyl-3-methylimidazolium acetate ion pair: a density functional study." Dhumal, N.R., Kim, H.J., Kiefer, J. Journal of Physical Chemistry A
113(38), pp. 10397-10404 (2009).
- "Fragility, Stokes-Einstein violation, and correlated local excitations in a coarse-grained model of an ionic liquid." ionic liquid Jeong, D., Choi, M.Y., Kim, H.J., Jung, Y. Physical Chemistry Chemical Physics
12(8), pp. 2001-2010 (2010).
- "Heterogeneous dynamics of ionic liquids: A four-point time correlation function approach," Jiannan Liu, Jon A. L. Willcox, and Hyung J. Kim, Journal of chemical physics,148, 193830 (2018)
- "Chiral Ag23 nanocluster with open shell electronic structure and helical face-centered cubic framework", Chao Liu, Tao Li, Hadi Abroshan, Zhimin Li, Chen Zhang, Hyung J. Kim, Gao Li & Rongchao Jin, Nature Communications 9, 744 (2018)
- "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)
- "Spectroscopic and MD Study of Dynamic and Structural Heterogeneities in Ionic Liquids." Wu, E.C., Kim, H.J., Peteanu, L.A. Journal of Physical Chemistry B
121(5), pp. 1100-1107 (2017).
- "MD Study of Stokes Shifts in Ionic Liquids: Temperature Dependence." Wu, E.C., Kim, H.J. Journal of Physical Chemistry B
120(20), pp. 4644-4653 (2016).