Department of Chemical and Biomolecular Engineering
Korea Advanced Institute of Science and Technology


Yousung Jung(정유성)


Tel : +82-42-350-1712
Fax : +82-42-350-1710
E-mail : ysjn@kaist
Homepage :


2005.10  Ph.D. in Chemistry, University of California, Berkeley
2001.08  M.S. in Chemistry & Applied Math, Iowa State University 
1999.02  M.S. in Chemistry, Seoul National University
1997.02  B.S. in Oceanography, Seoul National University

Employmentand Professional Experience

2018.03 – present    Professor, KAIST
2012.09 – 2018.02   Associate Professor (tenured in 2015.3), KAIST
2009.03 – 2012.08   Assistant Professor, KAIST 
2010.09 – 2011.08   Visiting Associate, Caltech
2005.11 – 2009.02   Glanville Postdoctoral Fellow, Caltech


Research Interests 

Research Keywords: Machine learning, Simulations, Energy conversion, Energy storage, Desalination
With the unprecedented development of ever-fast growing computer technology, computational chemistry and materials science is currently at an exciting stage where one can make reliable predictions to discover new materials and catalysts and guide experiments. In our group, we develop and utilize molecular and solid state simulations technique to study complex molecular and materials systems, in particular to understand and design new energy materials. Some of the present research focus includes catalyst developments for energy conversion (CO2, N2, etc) and novel design for next-generation energy storage and low-dimensional desalination materials. All of these efforts are now combined with state-of-the-art machine learning and artificial intelligence techniques to significantly further accelerate the discovery with reliable accuracy.

Selected Publications 

1) Single-atom catalysts for CO2 electroreduction with significant activity and selectivity improvements, Chem Sci 8, 1090 (2017)
2) Defect-Controlled Formation of Triclinic Na2CoP2O7 for 4V Sodium-Ion Batteries, Angew Chem Int Ed 55, 1 (2016)
3) Carbon nanofluidics of rapid water transport for energy applications, Chem Soc Rev 43, 565 (2014)
4) Role of Intermediate Phase for Stable Cycling of Na7V4(P2O7)4PO4 in Sodium Ion Battery, Proc Natl Acad Sci 111, 599 (2014)
5) Hydrogen-Bond-Assisted Controlled C-H Functionalization via Adaptive Recognition of a Purine Directing Group, J Am Chem Soc 136, 1132 (2014)
6) Strengthening effect of a single atomic layer graphene in metal-graphene nanolayered composite, Nature Commun 4, 2114 (2013)
7) Anomalous Manganese Activation of a Pyrophosphate Cathode in Sodium Ion Batteries: A Combined Experimental and Theoretical Study, J Am Chem Soc 135, 2787-2792 (2013)
8) Rollover Cyclometalation Pathway in Rhodium Catalysis: Dramatic NHC Effects in the C-H Bond Functionalization, J Am Chem Soc 138, 17778-17788 (2012)
9) Site-Specific Transition Metal Occupation in Multicomponent Pyrophosphate for Improved Electrochemical and Thermal Properties in Lithium Battery Cathodes: A Combined Experimental and Theoretical Study, J Am Chem Soc 134, 11740-11748 (2012)
10) A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz, Proc Natl Acad Sci 108, 19896-19900 (2011)
11) Entropy and the driving force for the filling of carbon nanotubes with water, Proc Natl Acad Sci 108, 11794 (2011) 
12) Comment on “Inaccuracy of density functional theory calculations for dihydrogen binding energetics onto Ca cation centers”, Phys Rev Lett 104, 179601 (2010) 

Awards and Honors

2018: Pople Medal, Asia-Pacific Association of Theoretical and Computational Chemists (APATCC) 
2017: Young Physical Chemist Award (Korean Chemical Society) 
2015: CSJ Distinguished Lectureship Award (Chemical Society of Japan) 
2014: Samsung Humantech Gold Prize (with Heejin Kim) (Samsung Electronics) 
2013: KCS-Wiley Young Chemist Award 
2011: US-Korea Nanoforum Gold Poster Award (NSF) 
2007-2009: James W. Glanville Postdoctoral Fellowship (Caltech) 
2006: Samsung Humantech Bronze Prize (Samsung Electronics) 
2005: IBM Graduate Student Award in Computational Chemistry (American Chemical Societcy)

Machine learning, Quantum simulations, Energy conversion, Energy storage, Desalination