Welcome to Jung-Hoon Lee Group!

We develop and utilize advanced theoretical methods to understand energy and environmental materials at the microscopic level. Our aim is to predict the electronic, optical, and structural properties of various classes of materials, including metal-organic frameworks (MOFs), perovskites, solid-state ion conductors, and interfaces. This is achieved through the integration of first-principles calculations and machine learning (ML) techniques.

MS or Ph.D. positions are available

Fully funded MS or Ph.D. positions are available in the KU-KIST Graduate School of Converging Science and Technology at Korea University. The position will focus on ML- and DFT-based materials design researches. Please submit your CV by e-mail below if you are interested.

고려대학교 KU-KIST 융합과학기술대학원 석/박사과정 등록금+생활비 지원 됩니다. ML 및 DFT 계산 기반의 소재 설계연구에 관심 있는 분들은 아래 이메일로 이력서를 제출해 주세요.

Prof. Jung-Hoon Lee (jhlee84@kist.re.kr or jhlee84@korea.ac.kr)

NEWS

July 2025 | Jung-Hoon's paper with Young-Woo Son (KIAS) on benchmarking GW+BSE for the optical band gap prediction of nanoporous materials is published in J. Chem. Theory Comput.

Johari's paper on carbon capture from natural gas flue emissions and air is published in J. Am. Chem. Soc. 

May 2025 | Minjae joins the group as an internship student. Welcome!

Apr 2025 | Dong Yun's paper on enhanced water stability of V-MOF is published in Chem. Eng. J

Mar 2025 | Yonggeun and  Jaeseung  join the group as an internship student. Welcome!

Mar 2025 | Dong Yun's paper on synthesizable ZIFs is published in JACS Au - 연합뉴스보도
                          Haleem's paper on Pt Single-Atom Catalysts is published in Carbon Energy

Feb 2025 | Weon-Gyu's paper on synthesizability of MOFs is published in Chem. Eng. J.

Dec 2024 | Jung-Hoon's paper with Dr. Young Kyu Jeong (KITECH) on the ultra-selective and stable ethylene sensor is published in J. Mater. Chem. A.

Nov 2024 | Good bye to Haleem! He is starting his second postdoc in Chosun University.

Oct 2024 | Haleem's paper on the humidity-Immuned gas sensor is published in ACS sensors. 

Sep 2024 | Mingyu Jeon joins the group as a postdoctoral researcher. Welcome!

Aug 2024  | Jung-Hoon's paper on  new CO2 capture mechanisms in diaminopropane-functionalized MOFs is published in ChemSusChem. 

Aug 2024 | Weon-Gyu's paper on a  deterministic method to construct a common supercell is published in Small Methods. 

Aug 2024 | Jung-Hoon will be joining the KU-KIST Graduate School of Converging Science and Technology at Korea University as an Adjunct Professor this Fall.

July 2024 | Johari's paper on ammonia sensing at room temperature is published in Mater. Horiz. 

June 2024 | Dong Yun's paper on high hydrogen storage at ambient temperature in MOFs is published in Chem. Eng. J. 

June 2024 | Jung-Hoon's paper on high ammonia storage capacity in LiCl nanoparticle-embedded MOF composites is published in Chem. Eng. J. 

May 2024 | Haleem's paper on understanding charge generation in organic bulk hetero-junction diodes is published in J. Am. Chem. Soc.

Apr 2024 | Thrilled to receive funding within the Materials Global Young Connect Program (소재글로벌영커넥트사업) funded by the Korean NRF.

Sep 2023 | Jung-Hoon receives an Outstanding Researcher Award from National Research Council of Science & Technology (NST). 

Sep 2023 | Dong Yun Shin joins the group as a postdoctoral researcher. Welcome!

Aug 2023 | Good bye to Weon-Gyu! He is starting his first industrial career at InCerebro. 

Apr 2023 | Weon-Gyu's paper with Prof.  Chang Seop Hong group (Korea University) on switchable Xe/Kr selectivity in MOFs is published in Small.

Mar 2023 | Jung-Hoon is promoted to Principal Research Scientist at KIST.

Nov 2022 | Seho's paper with Prof. Chong Min Koo (SKKU) on defective MXene-based anode for lithium metal batteries is published in Energy Storage Mater.

Opt 2022 | Seho's paper on the origin of the pressure-induced amorphization in halide perovskites is published in J. Phys. Chem. Lett.

Sep 2022 | Joharimanitra Randrianandraina and Haleem Ud Din  join the group as postdoctoral researchers. Welcome!

Jul 2022 | Good bye to Seho! He is starting his second postdoc in Ewha Women's University.

May 2022 | Jung-Hoon's paper with Prof. Chang Seop Hong group (Korea University) on MOFs with high gravimetric and volumetric ammonia capacities is published in J. Am. Chem. Soc.

Apr 2022 | Jung-Hoon's paper with Prof. Jeff Neaton (UC Berkeley) on the performance of DFT exchange-correlation functions for the CO2 binding energy in diamine-appended MOFs is published in J. Chem. Phys.

Feb 2022 | Jung-Hoon's paper with Dr. Young Kyu Jeong group (KITECT) on water-stable NO2 sensors is published in J. Hazard. Mater. 

Dec 2021 | Jung-Hoon receives an Best Paper Award from Advanced Materials Research Division, KIST.

Sep 2021 | Jung-Hoon's paper with Prof. Keehoon Kang group (SNU) and Prof. Takhee Lee group (SNU) on tuning charge transport properties in WSe2 field effect transistors by molecular doping is published in Adv. Mater. 

Jul 2021 | Thrilled to receive funding within the Future Hydrogen Original Technology Development Program (미래수소원기술개발사업) funded by the Korean NRF.

Apr 2021 | Jung-Hoon's paper with Prof. Chang Seop Hong group (Korea University) on the effects of chain length of diamine on CO2 insertion mechanism in MOFs is published in ChemSusChem. 

Jan 2021 | Seho Yi joints the  group as postdoctoral researchers. Welcome!

May 2020 | Weon-Gyu Lee joins the group as postdoctoral researchers. Welcome!

May 2020 | Jung-Hoon's paper with Prof. Jeff Neaton group (UC Berkeley) on the origin of the pressure-induced phase transition in halide perovskites is publisehd in ACS Energy Lett. 

May 2019 | Jung-Hoon joins the Computational Science Research Center, KIST.