• MS, Chemistry, The Ohio State University, 2007
• PhD, Chemistry, The Ohio State University, 2011

Journal Articles

Md Jamil Hossain, Prashik Gaikwad, Yun Kyung Shin, Jessica Schulze, Kate Penrod, Meng Li, Yuxiao Lin, Gorakh Pawar and Adri van Duin, 2024, "eReaxFF force field development for BaZr0.8Y0.2O3-d solid oxide electrolysis cells applications", npj Computational Materials, 11, (1), pp. 136

Yongjian Yang, Yun Kyung Shin, Hideaki Ooe, Urara Hasegawa, Setsuko Yamane, Adri van Duin, Yasuhiro Murase and John Mauro, 2024, "Adsorption of CO2 by Amine-Functionalized Metal–Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations", The Journal of Physical Chemistry C, 128, (12), pp. 5257–5270

Anastasia Barnes, Mohammad Afroz, Yun Kyung Shin, Adri van Duin and Katie Li-Oakey, 2024, "Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study", The Journal of Membrane Science, 698, pp. 122613

Mahdi Khajeh Talkhoncheh, Yun Kyung Shin, Junseok Kim, Omid Jahanmahin, Kristen Fichthorn and Adri van Duin, 2024, "Development of a ReaxFF Reactive Force Field for Pt/Cl Systems with Application to Platinum Metal Etching with Chlorine and Hydrogen Chloride Gases", The Journal of Physical Chemistry A, 128, (38), pp. 8232-8243

Meral Sharkass, Swarit Dwivedi, Yun Kyung Shin, Martin Nieto-Perez, Adri C.T. van Duin and Predrag S. Krstic, 2024, "Oxidation of tungsten at room temperature irradiated by oxygen plasma", The Journal of Physical Chemistry C, 128, (38), pp. 16120-16132

Yuwei Zhang, Nadire Nayir, Yun Kyung Shin, Qian Mao, Ga-Un Jeong, Chen Chen, Joan M. Redwing and Adri C. T. van Duin, 2024, "ReaxFF Study of Surface Chemical Reactions between a-Al2O3 Substrates and H2O/H2 Gas-Phase Molecules", The Journal of Physical Chemistry C, 128, (44), pp. 18767-18781

Prashik Gaikwad, Kunal Mondal, Yun Kyung Shin, Adri van Duin, Gorakh Pa andar, , 2023, "Enhancing the Faradaic Efficiency of Solid Oxide Electrolysis Cells: Progress and Perspective", npj Computational Materials, 9, (1), pp. 149

Jonathan Chin, Marshall Frye, Derrick Shao-Heng Liu, Maria Hilse, Ian Graham, Jeffrey Shallenberger, Ke Wang, Roman Engel-Herber, Mengyi Wang, Yun Kyungg Shin, Nadire Nayir, Adri van Duin and Lauren Garten, 2023, "Self-Limiting Stoichiometry in SnSe Thin Films", Nanoscale, 15, (23), pp. 9973-9984

Karen Mohammadtabar, Enrique Guerrero, Yun Kyung Shin, Adri van Duin, David Strubbe and Ashlie Martini, 2023, "Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS2", The Journal of Physical Chemistry C, 127, (25), pp. 12171-12183

Yongjian Yang, Yun Kyung Shin, Hideaki Ooe, Xueyi Zhang, Adri van Duin, Yasuhiro Murase and John Mauro, 2023, "Aqueous Stability of MOFs using ReaxFF-based Metadynamics Simulation", The Journal of Physical Chemistry B, 127, (28), pp. 6374-6384

Waqar Ahmad, Paramita Koley, Swarit Dwivedi, Rajan Lakshman, Yun Kyung Shin, Adri van Duin, Abhijit Shrotri and Akshat Tanksale, 2023, "Aqueous phase conversion of CO2 into acetic acid over thermally transformed MIL-88B", Nature communications, 14, (1), pp. 2821

Mohammad Masirul Afroz, Yun Kyung Shin, Adri van Duin and Katie Li-Oakey, 2023, "ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape-memory polyurethane", The Journal of Applied Polymer Science, 140, (39), pp. e54466

Jenelle Fortunato, Yun Kyung Shin, Michael Spencer, Adri van Duin and Veronica Augustyn, 2023, "Choice of Electrolyte Impacts the Selectivity of Electrochemical PCET Reactions on Hydrogen Titanate", The Journal of Physical Chemistry C, 127, (25), pp. 11810-11821

Nadire Nayir, Qian Mao, Tao Wang, Malgorzata Kowalik, Yuwei Zhang, Mengyi Wang, Swarit Dwivedi, Ga-Un Jeong, Yun Kyung Shin and Adri van Duin, 2023, "Modeling and Simulations for 2D Materials: A ReaxFF Perspective", 2D Materials, 10, (3), pp. 032002

Prashik Gaikwad, Gorakh Pawar, Yun Kyung Shin, Md Jamil Hossain and Adri van Duin, 2023, "Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials", The Journal of the Electrochemical Society, 170, (11), pp. 113501

Phuoc Duong, Yun Kyung Shin, Valerie Kuehl, Mohammad Afroz, John Hoberg, Bruce Parkinson, Adri van Duin and Katie Li-Oakey, 2022, "Mechanistic study of pH effect on organic solvent nanofiltration using carboxylated covalent organic framework as a modeling and experimental platform", Separation and Purification Technology, 282, pp. 120028

Mert Sengul, Aranaud Ndayishimiye, Wonho Lee, Joo-Hwan Seo, Zhongming Fan, Yun Kyung Shin, Enrique Gomez, Clive Randall and Adri van Duin, 2022, "Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+xAlxTi2-x(PO4)3 (LATP)", Physical Chemistry Chemical Physics, 24, (7), pp. 4125-4130

Yun Kyung Shin, Yawei Gao, Dongwon Shin and Adri van Duin, 2021, "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", Computational Materials Science, 197, pp. 110602

Nadire Nayir, Yun Kyung Shin, Yuanxi Wang, Mert Sengul, Danielle Hickey, Mikhail Chubarov, Tanushree Choudhury, Nasim Alem, Joan Redwing, Vincent Crespi and Adri van Duin, 2021, "A ReaxFF Force Field for 2D-WS2 and Its Interaction with Sapphire", The Journal of Physical Chemistry C, 125, (32), pp. 17950-17961

Phuoc Duong, Yun Kyung Shin, Valerie Kuehl, Mohammad Afroz, John Hoberg, Bruce Parkinson, Adri van Duin and Katie Li-Oakey, 2021, "Molecular interactions and layer stacking dictate covalent organic framework effective pore size", ACS Applied Materials & Interfaces, 13, (35), pp. 42164-42175

Yue Gao, Daiwei Wanga, Yun Kyung Shin, Zhuo Han, Jamil M. Hossain, Zhifei Yan, Shuling Shen, Adrianus C van Duin, Thomas E Mallouk and Donghai Wang, 2020, "Stable metal anodes enabled by a labile organic molecule bonded to a reduced graphene oxide aerogel", The Proceedings of the National Academy of Sciences, 117, (48), pp. 30135-30141

Nabankur Dasgupta, Yun Kyung Shin, Mark V. Fedkin and Adri van Duin, 2020, "ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature", Computational Materials Science, 172, pp. 109349

Kasra Momeni, Yanzhou Ji, Yuanxi Wang, Shiddartha Paul, Sara Neshani, Dundar Yilmaz, Yun Kyung Shin, Difan Zhang, Jin-Wu Jiang, Harold Park, Susan Sinnot, Adri van Duin, Vincent Crespi and Long-Qing Chen, 2020, "Multiscale computational understanding and growth of 2D materials: a review", npj Computational Materials, 6, (1), pp. 1-18

Nabankur Dasgupta, Yun Kyung Shin, Mark Fedkin and Adrianus C van Duin, 2020, "ReaxFF molecular dynamics simulations of electrolyte water systems at supercritical temperature", The Journal of Chemical Physics, 152, (20), pp. 204502

Swarit Dwivedi, Malgorzata Kowalik, Nilton Rosenbach, Dalal Alqarni, Yun Kyung Shin, Yongjian Yang, John Mauro, Akshat Tanksale, Alan Chaffee and Adri van Duin, 2020, "Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C", The Journal of Physical Chemistry Letters, 12, pp. 177-184

Karthik Ganeshan, Yun Kyung Shin, Naresh Osti, Yangyunli Sun, Kaitlyn Prenger, Michael Naguib, Madhusudan Tyagi, Eugene Mamontov, De-en Jiang and Adri van Duin, 2020, "Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO2/Ti3C2T2 MXene Heterostructures", ACS Applied Materials & Interfaces, 12, (52), pp. 58378–58389

Mark Fedkin, Yun Kyung Shin, N. Dasgupta, Yeon, Jejoon, Zhang, Weiwei, van Duin, Diana, Adrianus C van Duin, Kento Mori, Atsushi Fujiwara, Machida, Masahiko, Nakamura, Hiroki and Masahiko Okumura, 2019, "Development of the ReaxFF methodology for electrolyte-water systems", The Journal of Physical Chemistry A, 123, (10), pp. 2125-2141

Arash Khajeh, Xiaoli Hu, Karen Mohammadtabar, Yun Kyung Shin, Adri van Duin, Stephen Berkebile and Ashlie Martini, 2019, "Statistical analysis of reactive molecular dynamics simulations of tri-cresyl phosphate on iron oxide", The Journal of Physical Chemistry C, 123, (20), pp. 12886-12893

Yawei Gao, Yun Kyung Shin, Daniel Martinez, Guha Manogharan and Adri van Duin, 2019, "A ReaxFF molecular dynamics study of molecular-level interactions during binder jetting 3D-printing", Physical Chemistry Chemical Physics, 21, (38), pp. 21517-21529

Yun Kyung Shin, Mert Y Sengul, ASM Jonayat, Wonho Lee, Enrique Daniel Gomez, Clive A Randall and Adri van Duin, 2018, "Development of a ReaxFF reactive force field for lithium ion conducting solid electrolyte Li1+xAlxTi2-x(PO4)3 (LATP)", Physical Chemistry Chemical Physics, 20, (34), pp. 22134-22147

Yongjian Yang, Yun Kyung Shin, Shichun Li, Thomas D Bennett, Adri CT van Duin and John Mauro, 2018, "Enabling Computational Design of ZIFs Using ReaxFF", The Journal of Physical Chemistry B, 122, (41), pp. 9616-9624

Yongjian Yang, Collin J Wilkinson, Kuo-Hao Lee, Karan Doss, Thomas D Bennett, Yun Kyung Shin, Adri CT van Duin and John Mauro, 2018, "Prediction of the Glass Transition Temperatures of Zeolitic Imidazolate Glasses through Topological Constraint Theory", The Journal of Physical Chemistry Letters, 9, (24), pp. 6985-6990

Bobo Shi, Yun Kyung Shin, Ali A Hassanali and Sherwin J Singer, 2017, "Biomolecules at the amorphous silica/water interface: Binding and fluorescence anisotropy of peptides", Colloids and Surfaces B: Biointerfaces, 157, pp. 83-92

Naresh C Osti, Michael Naguib, Karthik Ganeshan, Yun Kyung Shin, Alireza Ostadhossein, Adri CT van Duin, Yongqiang Cheng, Luke L Daemen, Yury Gogotsi, Eugene Mamontov and others, 2017, "Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers", Physical Review Materials, 1, (6), pp. 065406

Lili Gai, Yun Kyung Shin, Muralikrishna Raju, Adri van Duin and Sumathy Raman, 2016, "Atomistic adsorption of oxygen and hydrogen on platinum catalysts by hybrid grand canonical monte carlo/reactive molecular dynamics", The Journal of Physical Chemistry C, 120, (18), pp. 9780-9793

Yun Kyung Shin, Lili Gai, Sumathy Raman and Adri van Duin, 2016, "Development of a ReaxFF reactive force field for the Pt-Ni alloy catalyst", The Journal of Physical Chemistry A, 120, (41), pp. 8044-8055

Thomas P Senftle, Sungwook Hong, Md Mahbubul Islam, Sudhir B Kylasa, Yuanxia Zheng, Yun Kyung Shin, Chad Junkermeier, Roman Engel-Herbert, Michael Janik, Hasan Metin Aktulga and others, 2016, "The ReaxFF reactive force-field: development, applications and future directions", npj Computational Materials, 2, pp. 15011

CCW Verlackt, EC Neyts, T Jacob, D Fantauzzi, M Golkaram, Yun Kyung Shin, Adri van Duin and A Bogaerts, 2015, "Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field", New Journal of Physics, 17, (10), pp. 103005

Yun Kyung Shin, Hyunwook Kwak, Alex V Vasenkov, Debasis Sengupta and Adri van Duin, 2015, "Development of a ReaxFF reactive force field for Fe/Cr/O/S and application to oxidation of butane over a pyrite-covered Cr2O3 catalyst", ACS Catalysis, 5, (12), pp. 7226-7236

Bobo Shi, Yun Kyung Shin, Ali A Hassanali and Sherwin J Singer, 2015, "DNA binding to the silica surface", The Journal of Physical Chemistry B, 119, (34), pp. 11030-11040

Chenyu Zou, Yun Kyung Shin, Adri van Duin, Huazhi Fang and Zi-Kui Liu, 2015, "Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field", Acta Materialia, 83, pp. 102-112

Mahdi Golkaram, Yun Kyung Shin and Adri van Duin, 2014, "Reactive Molecular Dynamics Study of the pH-Dependent Dynamics Structure of alpha-Helix", The Journal of Physical Chemistry B, 118, (47), pp. 13498-13504

HZ Fang, SL Shang, Y Wang, ZK Liu, D Alfonso, DE Alman, Yun Kyung Shin, CY Zou, Adri van Duin, YK Lei and others, 2014, "First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques", The Journal of Applied Physics, 115, (4), pp. 043501

Susanna Monti, Alessandro Corozzi, Peter Fristrup, Kaushik L Joshi, Yun Kyung Shin, Peter Oelschlaeger, Adri van Duin and Vincenzo Barone, 2013, "Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field", Physical Chemistry Chemical Physics, 15, (36), pp. 15062-15077

O Verners, Yun Kyung Shin and A van Duin, 2013, "Molecular dynamics simulation of Al grain mixing in Fe/Ni matrices and its influence on oxidation", The Journal of Applied Physics, 114, (2), pp. 023501

Adri van Duin, Osvalds Verners and Yun Kyung Shin, 2013, "Reactive force fields: concepts of ReaxFF and applications to high-energy materials", International Journal of Energetic Materials and Chemical Propulsion, 12, (2), pp. 95-118

Tao Liang, Yun Kyung Shin, Yu-Ting Cheng, D Yilmaz, Karthik Guda Vishnu, Osvalds Verners, Chenyu Zou, Simon R Phillpot, Susan Sinnott and Adri van Duin, 2013, "Reactive potentials for advanced atomistic simulations", Annual Review of Materials Research, 43, pp. 109-129

Hyunwook Kwak, Yun Kyung Shin, Adri van Duin and Alex Vasenkov, 2012, "Ab initio based multiscale modeling of alloy surface segregation", Journal of Physics: Condensed Matter, 24, (48), pp. 485006

Yun Kyung Shin, Hyunwook Kwak, Chenyu Zou, Alex V Vasenkov and Adri van Duin, 2012, "Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: Molecular dynamics study of elastic constants, diffusion, and segregation", The Journal of Physical Chemistry A, 116, (49), pp. 12163-12174

Yun Kyung Shin, Tzu-Ray Shan, Tao Liang, Mark J Noordhoek, Susan Sinnott, Adri van Duin and Simon R Phillpot, 2012, "Variable charge many-body interatomic potentials", MRS Bulletin, 37, (5), pp. 504-512

Hui Zhang, Ali A Hassanali, Yun Kyung Shin, Chris Knight and Sherwin J Singer, 2011, "The water-amorphous silica interface: Analysis of the Stern layer and surface conduction", The Journal of Chemical Physics, 134, (2), pp. 024705

Ali A Hassanali, Hui Zhang, Chris Knight, Yun Kyung Shin and Sherwin J Singer, 2010, "The dissociated amorphous silica surface: Model development and evaluation", Journal of Chemical Theory and Computation, 6, (11), pp. 3456-3471

Guosheng Li, Yun Kyung Shin and Hyun Jin Hwang, 2006, "The photodissociation reaction dynamics of CF3I at 304 nm (3Q+, 1Q1 ? 3Q+, and 3Q1)", The Journal of Chemical Physics, 125, (21), pp. 214312

Guosheng Li, Yun Kyung Shin and Hyun Jin Hwang, 2005, "State-to-state reaction dynamics of CH3I photodissociation at 304 nm", The Journal of Physical Chemistry A, 109, (41), pp. 9226-9231

Meral Sharkass, Swarit Dwivedi, Yun Kyung Shin, Martin Nieto-Perez, Adri van Duin and Predrag Krstic, , "Retention, sputtering and surface chemistry at tungsten oxide surface facing deuterium plasma", The Journal of Nuclear Materials

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