Yun Kyung Shin

ScholarGPS® ID: 88945327303372

Affiliation

Pennsylvania State University, University Park, United States

Affiliation History

Field

Engineering and Computer Science

Discipline

Mechanical Engineering

Top Specialties

Physical Chemistry | Molecular Dynamics | Chemical Physics | Covalent Organic Framework

Metrics Summary

Publication Count

Predicted Citations

3,819

Predicted h-index

Ranking

Publications and Citation History

Publications based on Top Specialties

Types of Publication

Publications
Books
Patents
NIH/NSF

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eReaxFF force field development for BaZr0.8Y0.2O3-δ solid oxide electrolysis cells applications (journal article) Hossain, Md Jamil \| Gaikwad, Prashik \| Shin, Yun Kyung \| Schulze, Jessica A. \| Penrod, Katheryn A. \| Li, Meng \| Lin, Yuxiao \| Pawar, Gorakh \| van Duin, Adri C. T. npj Computational Materials, volume 10, issue 1 (2024). 10.1038/s41524-024-01268-9 Cite \| Source
Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study (journal article) Barnes, Anastasia M. \| Afroz, Mohammad M. \| Shin, Yun Kyung \| van Duin, Adri C.T. \| Li-Oakey, Katie D. Journal of Membrane Science, volume 698 (2024). 10.1016/j.memsci.2024.122613 Cite \| Source
Adsorption of CO2 by Amine-Functionalized Metal–Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations (journal article) Yang, Yongjian \| Shin, Yun Kyung \| Ooe, Hideaki \| Hasegawa, Urara \| Yamane, Setsuko \| Yamada, Hayata \| van Duin, Adri C.T. \| Murase, Yasuhiro \| Mauro, John C. The Journal of Physical Chemistry C, volume 128, issue 12, pages 5257-5270 (2024). 10.1021/acs.jpcc.3c07183 Cite \| Source
ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape‐memory polyurethane (journal article) Afroz, Mohammad M. \| Shin, Yun Kyung \| van Duin, Adri C. T. \| Li‐Oakey, Katie D. Journal of Applied Polymer Science, volume 140, issue 39 (2023). 10.1002/app.54466 Cited by (2) \| Cite \| Source
Enhancing the Faradaic efficiency of solid oxide electrolysis cells: progress and perspective (journal article) Gaikwad, Prashik S. \| Mondal, Kunal \| Shin, Yun Kyung \| van Duin, Adri C. T. \| Pawar, Gorakh npj Computational Materials, volume 9, issue 1 (2023). 10.1038/s41524-023-01044-1 Cited by (17) \| Cite \| Source
Aqueous Stability of Metal–Organic Frameworks Using ReaxFF-Based Metadynamics Simulations (journal article) Yang, Yongjian \| Shin, Yun Kyung \| Ooe, Hideaki \| Yin, Xinyang \| Zhang, Xueyi \| van Duin, Adri C. T. \| Murase, Yasuhiro \| Mauro, John C. The Journal of Physical Chemistry B, volume 127, issue 28, pages 6374-6384 (2023). 10.1021/acs.jpcb.3c00563 Cited by (1) \| Cite \| Source
Modeling and simulations for 2D materials: a ReaxFF perspective (journal article) Nayir, Nadire \| Mao, Qian \| Wang, Tao \| Kowalik, Malgorzata \| Zhang, Yuwei \| Wang, Mengyi \| Dwivedi, Swarit \| Jeong, Ga-Un \| Shin, Yun Kyung \| van Duin, Adri 2D Materials, volume 10, issue 3, pages 032002- (2023). 10.1088/2053-1583/acd7fd Cited by (8) \| Cite \| Source
Choice of Electrolyte Impacts the Selectivity of Proton-Coupled Electrochemical Reactions on Hydrogen Titanate (journal article) Fortunato, Jenelle \| Shin, Yun Kyung \| Spencer, Michael A. \| van Duin, Adri C. T. \| Augustyn, Veronica The Journal of Physical Chemistry C, volume 127, issue 25, pages 11810-11821 (2023). 10.1021/acs.jpcc.3c01057 Cited by (6) \| Cite \| Source
Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS2 (journal article) Mohammadtabar, Karen \| Guerrero, Enrique \| Romero Garcia, Sergio \| Shin, Yun Kyung \| van Duin, Adri C. T. \| Strubbe, David A. \| Martini, Ashlie The Journal of Physical Chemistry C, volume 127, issue 25, pages 12171-12183 (2023). 10.1021/acs.jpcc.3c00668 Cited by (3) \| Cite \| Source
Self-limiting stoichiometry in SnSe thin films (journal article) Chin, Jonathan R. \| Frye, Marshall B. \| Liu, Derrick Shao-Heng \| Hilse, Maria \| Graham, Ian C. \| Shallenberger, Jeffrey \| Wang, Ke \| Engel-Herbert, Roman \| Wang, Mengyi \| Shin, Yun Kyung \| ... \| Garten, Lauren M. Nanoscale, volume 15, issue 23, pages 9973-9984 (2023). 10.1039/D3NR00645J Cited by (4) \| Cite \| Source
Aqueous phase conversion of CO2 into acetic acid over thermally transformed MIL-88B catalyst (journal article) Ahmad, Waqar \| Koley, Paramita \| Dwivedi, Swarit \| Lakshman, Rajan \| Shin, Yun Kyung \| van Duin, Adri C. T. \| Shrotri, Abhijit \| Tanksale, Akshat Nature Communications, volume 14, issue 1 (2023). 10.1038/s41467-023-38506-5 Cited by (11) \| Cite \| Source
Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+ x Al x Ti2− x (PO4 )3 (LATP) (journal article) Sengul, Mert Y. \| Ndayishimiye, Arnaud \| Lee, Wonho \| Seo, Joo-Hwan \| Fan, Zhongming \| Shin, Yun Kyung \| Gomez, Enrique D. \| Randall, Clive A. \| van Duin, Adri C. T. Physical Chemistry Chemical Physics, volume 24, issue 7, pages 4125-4130 (2022). 10.1039/D1CP05360D Cited by (3) \| Cite \| Source
Mechanistic study of pH effect on organic solvent nanofiltration using carboxylated covalent organic framework as a modeling and experimental platform (journal article) Duong, Phuoc H.H. \| Shin, Yun Kyung \| Kuehl, Valerie A. \| Afroz, Mohammad M. \| Hoberg, John O. \| Parkinson, Bruce \| van Duin, Adri C.T. \| Li-Oakey, Katie D. Separation and Purification Technology, volume 282 (2022). 10.1016/j.seppur.2021.120028 Cited by (13) \| Cite \| Source
Molecular Interactions and Layer Stacking Dictate Covalent Organic Framework Effective Pore Size (journal article) Duong, Phuoc H. H. \| Shin, Yun Kyung \| Kuehl, Valerie A. \| Afroz, Mohammad M. \| Hoberg, John O. \| Parkinson, Bruce \| van Duin, Adri C. T. \| Li-Oakey, Katie D. ACS Applied Materials & Interfaces, volume 13, issue 35, pages 42164-42175 (2021). 10.1021/acsami.1c10866 Cited by (25) \| Cite \| Source
Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties (journal article) Shin, Yun Kyung \| Gao, Yawei \| Shin, Dongwon \| van Duin, Adri C.T. Computational Materials Science, volume 197 (2021). 10.1016/j.commatsci.2021.110602 Cited by (10) \| Cite \| Source
A ReaxFF Force Field for 2D-WS2 and Its Interaction with Sapphire (journal article) Nayir, Nadire \| Shin, Yun Kyung \| Wang, Yuanxi \| Sengul, Mert Y. \| Hickey, Danielle Reifsnyder \| Chubarov, Mikhail \| Choudhury, Tanushree H. \| Alem, Nasim \| Redwing, Joan \| Crespi, Vincent H. \| van Duin, Adri C. T. The Journal of Physical Chemistry C, volume 125, issue 32, pages 17950-17961 (2021). 10.1021/acs.jpcc.1c03605 Cited by (13) \| Cite \| Source
Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C (journal article) Dwivedi, Swarit \| Kowalik, Malgorzata \| Rosenbach, Nilton \| Alqarni, Dalal S. \| Shin, Yun Kyung \| Yang, Yongjian \| Mauro, John C. \| Tanksale, Akshat \| Chaffee, Alan L. \| van Duin, Adri C.T. The Journal of Physical Chemistry Letters, volume 12, issue 1, pages 177-184 (2021). 10.1021/acs.jpclett.0c02930 Cited by (7) \| Cite \| Source
Development and Applications of the ReaxFF Reactive Force Field for Biological Systems (book chapter) In Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile Shin, Yun Kyung \| Ashraf, Chowdhury M. \| van Duin, Adri C. T. Springer International Publishing (2021) 10.1007/978-3-030-18778-1_9 Cited by (6) \| Cite \| Source
Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO2 /Ti3 C2 T2 MXene Heterostructures (journal article) Ganeshan, Karthik \| Shin, Yun Kyung \| Osti, Naresh C. \| Sun, Yangyunli \| Prenger, Kaitlyn \| Naguib, Michael \| Tyagi, Madhusudan \| Mamontov, Eugene \| Jiang, De-en \| van Duin, Adri C. T. ACS Applied Materials & Interfaces, volume 12, issue 52, pages 58378-58389 (2020). 10.1021/acsami.0c17536 Cited by (32) \| Cite \| Source
Stable metal anodes enabled by a labile organic molecule bonded to a reduced graphene oxide aerogel (journal article) Gao, Yue \| Wang, Daiwei \| Shin, Yun Kyung \| Yan, Zhifei \| Han, Zhuo \| Wang, Ke \| Hossain, Md Jamil \| Shen, Shuling \| AlZahrani, Atif \| van Duin, Adri C. T. \| ... \| Wang, Donghai Proceedings of the National Academy of Sciences, volume 117, issue 48, pages 30135-30141 (2020). 10.1073/pnas.2001837117 Cited by (19) \| Cite \| Source