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Recent Publications
ReaxFF reactive force field model enables accurate prediction of physiochemical and mechanical properties of crystalline and amorphous shape-memory polyurethane
Afroz, M. M., Shin, Y. K., van Duin, A. C. T. & Li-Oakey, K. D., 2023, (Accepted/In press) In: Journal of Applied Polymer Science.Research output: Contribution to journal ⺠Article ⺠peer-review
Aqueous phase conversion of CO2 into acetic acid over thermally transformed MIL-88B catalyst
Ahmad, W., Koley, P., Dwivedi, S., Lakshman, R., Shin, Y. K., van Duin, A. C. T., Shrotri, A. & Tanksale, A., Dec 2023, In: Nature communications. 14, 1, 2821.Research output: Contribution to journal ⺠Article ⺠peer-review
Self-limiting stoichiometry in SnSe thin films
Chin, J. R., Frye, M. B., Liu, D. S. H., Hilse, M., Graham, I. C., Shallenberger, J., Wang, K., Engel-Herbert, R., Wang, M., Shin, Y. K., Nayir, N., van Duin, A. C. T. & Garten, L. M., Jun 5 2023, In: Nanoscale. 15, 23, p. 9973-9984 12 p.Research output: Contribution to journal ⺠Article ⺠peer-review
Choice of Electrolyte Impacts the Selectivity of Proton-Coupled Electrochemical Reactions on Hydrogen Titanate
Fortunato, J., Kyung Shin, Y., Spencer, M. A., van Duin, A. C. T. & Augustyn, V., Jun 29 2023, In: Journal of Physical Chemistry C. 127, 25, p. 11810-11821 12 p.Research output: Contribution to journal ⺠Article ⺠peer-review
Enhancing the Faradaic efficiency of solid oxide electrolysis cells: progress and perspective
Gaikwad, P. S., Mondal, K., Kyung Shin, Y., van Duin, A. C. T. & Pawar, G., Dec 2023, In: npj Computational Materials. 9, 1, 149.Research output: Contribution to journal ⺠Review article ⺠peer-review
Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS2
Mohammadtabar, K., Guerrero, E., Romero Garcia, S., Shin, Y. K., van Duin, A. C. T., Strubbe, D. A. & Martini, A., Jun 29 2023, In: Journal of Physical Chemistry C. 127, 25, p. 12171-12183 13 p.Research output: Contribution to journal ⺠Article ⺠peer-review
Modeling and simulations for 2D materials: a ReaxFF perspective
Nayir, N., Mao, Q., Wang, T., Kowalik, M., Zhang, Y., Wang, M., Dwivedi, S., Jeong, G. U., Kyung Shin, Y. & Van Duin, A., Jul 2023, In: 2D Materials. 10, 3, 032002.Research output: Contribution to journal ⺠Review article ⺠peer-review
Aqueous Stability of Metal-Organic Frameworks Using ReaxFF-Based Metadynamics Simulations
Yang, Y., Shin, Y. K., Ooe, H., Yin, X., Zhang, X., van Duin, A. C. T., Murase, Y. & Mauro, J. C., Jul 20 2023, In: Journal of Physical Chemistry B. 127, 28, p. 6374-6384 11 p.Research output: Contribution to journal ⺠Article ⺠peer-review
Mechanistic study of pH effect on organic solvent nanofiltration using carboxylated covalent organic framework as a modeling and experimental platform
Duong, P. H. H., Shin, Y. K., Kuehl, V. A., Afroz, M. M., Hoberg, J. O., Parkinson, B., van Duin, A. C. T. & Li-Oakey, K. D., Feb 1 2022, In: Separation and Purification Technology. 282, 120028.Research output: Contribution to journal ⺠Article ⺠peer-review
Atomistic level aqueous dissolution dynamics of NASICON-Type Li1+: X Alx Ti2- x (PO4)3(LATP)
Sengul, M. Y., Ndayishimiye, A., Lee, W., Seo, J. H., Fan, Z., Shin, Y. K., Gomez, E. D., Randall, C. A. & Van Duin, A. C. T., Feb 2022, In: Physical Chemistry Chemical Physics. 24, 7, p. 4125-4130 6 p.Research output: Contribution to journal ⺠Article ⺠peer-review
Molecular Interactions and Layer Stacking Dictate Covalent Organic Framework Effective Pore Size
Duong, P. H. H., Shin, Y. K., Kuehl, V. A., Afroz, M. M., Hoberg, J. O., Parkinson, B., Van Duin, A. C. T. & Li-Oakey, K. D., Sep 8 2021, In: ACS Applied Materials and Interfaces. 13, 35, p. 42164-42175 12 p.Research output: Contribution to journal ⺠Article ⺠peer-review
Atomistic Mechanisms of Thermal Transformation in a Zr-Metal Organic Framework, MIL-140C
Dwivedi, S., Kowalik, M., Rosenbach, N., Alqarni, D. S., Shin, Y. K., Yang, Y., Mauro, J. C., Tanksale, A., Chaffee, A. L. & Van Duin, A. C. T., Jan 14 2021, In: Journal of Physical Chemistry Letters. 12, 1, p. 177-184 8 p.Research output: Contribution to journal ⺠Article ⺠peer-review
A ReaxFF Force Field for 2D-WS2and Its Interaction with Sapphire
Nayir, N., Shin, Y. K., Wang, Y., Sengul, M. Y., Hickey, D. R., Chubarov, M., Choudhury, T. H., Alem, N., Redwing, J., Crespi, V. H. & Van Duin, A. C. T., Aug 19 2021, In: Journal of Physical Chemistry C. 125, 32, p. 17950-17961 12 p.Research output: Contribution to journal ⺠Article ⺠peer-review
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
Shin, Y. K., Gao, Y., Shin, D. & van Duin, A. C. T., Sep 2021, In: Computational Materials Science. 197, 110602.Research output: Contribution to journal ⺠Article ⺠peer-review
ReaxFF molecular dynamics simulations of electrolyte-water systems at supercritical temperature
Dasgupta, N., Shin, Y. K., Fedkin, M. V. & van Duin, A., May 29 2020, In: The Journal of chemical physics. 152, 20, p. 204502 1 p.Research output: Contribution to journal ⺠Article ⺠peer-review