Our goal is to study the structural and dynamic properties of complex molecular systems to better understand the relationship between molecular interactions and their dynamics via fruitful and novel combinations of statistical mechanical theories and computer simulation methods. Molecular understanding of the dynamic behavior of complex molecular systems lies at the heart of physical chemistry. To answer these challenging questions, we have studied on several important classes of molecular and materials systems, including ionic liquids, glasses, polymers, graphene, 2D materials, and energy-storage devices. In those studies, we developed statistical mechanical theories for these models and perform dynamical simulations to reveal the structures and dynamics involving a wide range of time and length scales. Our recent endeavor has been extended to the development of free energy calculation methods based on machine-learning models and multi-stage sampling strategy. We are currently developing trajectory-ensemble statistical mechanical theories to study classical and quantum dynamical phase transitions of chemically important systems. We are also investigating charge transport dynamics in organic materials.

• Ph.D. Chemistry, Massachusetts Institute of Technology, USA, 2002
• M.S. Chemistry, Seoul National University, Korea, 1997
• B.S. Chemistry, Seoul National University, Korea, 1994

• Postdoctoral Research Associate, MIT, 2002
• Miller Research Fellow, University of California, Berkeley, 2002-2005
• Visiting Scholar, University of Oxford, 2003
• Visiting Postdoctoral Fellow, Lawrence Berkeley National Laboratory, 2005
• Research Associate, Northwestern University, 2005-2006

1. “Computer simulation study of graphene oxide supercapacitors: charge screening mechanism,” S.-W. Park, A. D. DeYoung, N. R. Dhuma, Y. Shim, H. J. Kim, and Y. Jung, J. Phys. Chem. Lett. 7(7), pp.1180-1186 (2016)
2. “The nature of hydrated protons on platinum surfaces,” Y. Kim, C. Noh, Y. Jung, and H. Kang, Chem. Eur. J., 2017, 23, 69, pp.17566-17575, (2017)
3. “Understanding the charging Dynamics of an ionic liquid electric double layer capacitor via molecular dynamics simulations,” C. Noh and Y. Jung, PCCP 21(13), pp.6790-6800 (2019)
4. “Many-chain effects on the co-nonsolvency of polymer brushes in a good solvent mixture,” G. Park and Y. Jung, Soft Matter 15(39), pp.7968-7980 (2019)
5. “Delfos: deep learning model for prediction of solvation free energies in generic organic solvents,” H. Lim and Y. Jung, Chem. Sci. 10(36), pp.8306-8315 (2019)
6. "Sequence-dependent kink formation in short DNA Loops: theory and molecular dynamics simulations," G. Park, M. Cho, and Y. Jung, J. Chem. Theory Comput., 17 (3), pp.1308-1317 (2021)