Jung, YounJoon

Computational Nano-Bio Chemistry Lab
LAB Website
OFFICE 502-224 / +82-2-880-4085
LAB 502-202,220 / +82-2-880-4369

Research Topic

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)

Search Papers

Jay-Hak Lee, YounJoon Jung
The Journal of Physical Chemistry Letters, 2024, 15, 6, (2024-02-15) Link
Giyeong Son, Vitalii Ri, Donghan Shin, YounJoon Jung, Chan Beum Park, Chunjoong Kim
Advanced science, 2023, 10, 31, (2023-11-03) Link
Youngjin Ham, Chungryeol Kim, Donghan Shin, Il-Doo Kim, Kisuk Kang, YounJoon Jung, Dongwhan Lee, Seokwoo Jeon
Small, 2023, (2023-07-02) Link
Juno Nam, YounJoon Jung
Journal of Chemical Theory and Computation, 2023, 19, 10, (2023-05-23) Link
Myeong Hwan Lee, Giyun Kwon, Hyuntae Lim, Jihyeon Kim, Sung Joo Kim, Sechan Lee, Hyungsub Kim, Donggun Eum, Jun-Hyuk Song, Hyeokjun Park, Won Mo Seong, YounJoon Jung, Kisuk Kang
ACS Energy Letters, 2022, 7, 10, (2022-10-14) Link
Gyehyun Park, Malina Bilo, Michael Fröba, YounJoon Jung, Young Joo Lee
The Journal of Physical Chemistry C, 2022, 126, 34, (2022-09-01) Link
Sang Sub Han, Mashiyat Sumaiya Shawkat, Yoong Hee Lee, Gyehyun Park, Hao Li, Hee-Suk Chung, Changhyeon Yoo, Sohrab Alex Mofid, Shahid Sattar, Nitin Choudhary, Jea-Young Choi, YounJoon Jung, Jung Han Kim, Yeonwoong Jung
Chemistry of Materials, 2022, 34, 15, (2022-08-09) Link