Yongjin Lee


Yongjin Lee    Assistant Professor, PI
InstituteSchool of Physical Science and Technology
Research AreaComputational Materials Design
Contact Info.leeyj@shanghaitech.edu.cn

 Group Webpage: https://sites.google.com/view/molsimshanghaitech/home

2006 B.S. in Chemical and Biological Engineering, Seoul National University, Korea.
2008 M.S. in Chemical and Biological Engineering, Seoul National University, Korea (with Prof. Hwayong Kim).
2014 Ph.D. in Chemical Engineering, the University of Texas at Austin, USA, (with Prof. Gyeong S. Hwang).
2014 Visiting Scholar, California Institute of Technology, USA, (with Prof. William A. Goddard ΙΙΙ).
2014-2015 Postdoc, Department of Chemical and Biomolecular Engineering, University of California at Berkeley, USA, (with Prof. Berend Smit).
2015-2017 Postdoc, Ecole Polytechnique Fédérale de Lausanne, Switzerland, (with Prof. Berend Smit).
2017.6- Assistant Professor, PI, School of Physical Science and Technology, ShanghaiTech University, China.

Research Interests
1.In-silico discovery of novel nanoporous materials for gas storage and separation using big-data analysis techniques
2.Rational design and discovery of novel ionic liquids for carbon capture 
3.Computation study of heat transport in complex carbon-based materials
4.Development of novel thermoelectric materials for waste heat recovery

Selected Publications

13. Xiangyu Zhang, Kexin Zhang, Cui Jing, and Yongjin Lee*, “Machine Learning Enabled Tailor-Made Design of Application-Specific Metal Organic Frameworks”, ACS Applied Materials & Interfaces, accepted

12. Jing Cui, Kexin Zhang, Xiangyu Zhang and Yongjin Lee*, “A Computational Study to Design Zeolite-Templated Carbon Materials with High Performance for CO2/N2 Separation”, Microporous and Mesoporous Materials, accepted

11. Sanfeng He, Hongliang Wang, Jing Cui, Cuizheng Zhang, Yi Yu, Yongjin Lee*, Tao Li*. “A General Way to Construct Micro- and Mesoporous Metal-Organic Framework-Based Porous Liquids”, Journal of the American Chemical Society, accepted.

10. Yongjin Lee and Gyeong S. Hwang, “Strong Thermal Conductivity Dependence on Arsenic-Vacancy Complex Formation in Arsenic-doped Silicon”, Journal of Applied Physics 126, 195104 (2019) 

9. Xiangyu Zhang, Cui Jing, Kexin Zhang, Jiasheng Wu, and Yongjin Lee*, “Machine Learning Prediction of Structural and Performance Properties of Nanoporous Materials”, Journal of Chemical Information and Modeling 59, 4636 (2019) 

8. Hae Sung Cho?, Yongjin Lee?, Jiasheng Wu, Sang-Rim Shin, Jeung Ku Kang and Osamu Terasaki, “Understanding adsorption behavior of periodic mesoporous organosilica having heterogeneous chemical environment: selective coverage and interpenetration of adsorbates inside the channel wall”, Journal of Physical Chemistry C 123, 24884 (2019) ?Equally contributed 

7. Sanfeng He, Hongliang Wang, Cuizheng Zhang, Songwei Zhang, Yi Yu, Yongjin Lee, Tao Li. “A Generalizable Method for the Construction of MOF@Polymer Functional Composites through Surface-Initiated Atom Transfer Radical Polymerization”, Chemical Science 10, 1816 (2019).

6. Efrem Braun, Yongjin Lee, Mohamad S. Moosavi, Rocio Mercado, Igor A. Baburin, Davide M. Proserpio and Berend Smit, “Generating carbon schwarzites via zeolite-templating”, Proceedings of the National Academy of Sciences 115, E8116 (2018)

5. Yongjin Lee*, Senja D. Barthel, Pawel Dlotko, Seyed Mohamad Moosavi, Kathryn B. Hess and Berend Smit, “High-throughput screening approach for nanoporous materials genome using topological data analysis: application to zeolites”, Journal of Chemical Theory and Computation 14, 4427 (2018)

4. Yongjin Lee and Gyeong S. Hwang, “Molecular Dynamics Investigation of Thermal Conductivity of Ternary Silicon-Germanium-Tin Alloys”, Journal of Physics D: Applied Physics 50, 494001 (2017). 

3.Cong-Cong Liang, Zhao-Lin Shi, Chun-Ting He, Jing Tan, Hu-Die Zhou, Hao-Long Zhou, Yongjin Lee, and Yue-Biao Zhang, “Pore Geometry Engineering of Mesoporous Metal-Organic Frameworks towards Ultrahigh Capacity Methane Storage”, Journal of the American Chemical Society 139 (38), 13300 (2017). 

2. Peter G. Boyd, Yongjin Lee, and Berend Smit, “Computational Development of the Nanoporous Materials Genome”, Nature Reviews Materials 2, 17037(2017). 

1. Yongjin Lee, Senja D. Barthel, Pawel Dlotko, S. Mohamad Moosavi, Kathryn B. Hess, and Berend Smit, “Quantifying Similarity of Pore-geometry in nanoporous materials,” Nature Communications 8, 15396 (2017). 


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