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Recent Publications
Retention, sputtering and surface chemistry at tungsten oxide surface facing deuterium plasma
Sharkass, M., Dwivedi, S., Shin, Y. K., Nieto-Perez, M., van Duin, A. C. T. & Krstic, P. S., Feb 2025, In: Journal of Nuclear Materials. 606, 155622.Research output: Contribution to journal › Article › peer-review
ReaxFF studies of surface fluorination of alumina and etching of alumina/aluminum metal heterostructures under gas-phase hydrogen fluoride exposure
Zhang, Y., Shin, Y. K. & van Duin, A. C. T., May 21 2025, In: Journal of Chemical Physics. 162, 19, 194708.Research output: Contribution to journal › Article › peer-review
Mapping TpPa-1 covalent organic framework (COF) molecular interactions in mixed solvents via atomistic modeling and experimental study
Barnes, A. M., Afroz, M. M., Shin, Y. K., van Duin, A. C. T. & Li-Oakey, K. D., Apr 2024, In: Journal of Membrane Science. 698, 122613.Research output: Contribution to journal › Article › peer-review
eReaxFF force field development for BaZr0.8Y0.2O3-δ solid oxide electrolysis cells applications
Hossain, M. J., Gaikwad, P., Shin, Y. K., Schulze, J. A., Penrod, K. A., Li, M., Lin, Y., Pawar, G. & van Duin, A. C. T., Dec 2024, In: npj Computational Materials. 10, 1, 136.Research output: Contribution to journal › Article › peer-review
Oxidation of Tungsten at Room Temperature Irradiated by Oxygen Plasma
Sharkass, M., Dwivedi, S., Shin, Y. K., Nieto-Perez, M., van Duin, A. C. T. & Krstic, P. S., Sep 26 2024, In: Journal of Physical Chemistry C. 128, 38, p. 16120-16132 13 p.Research output: Contribution to journal › Article › peer-review
Development of a ReaxFF Reactive Force Field for Pt/Cl Systems with Application to Platinum Metal Etching with Chlorine and Hydrogen Chloride Gases
Talkhoncheh, M. K., Shin, Y. K., Kim, J., Jahanmahin, O., Fichthorn, K. & van Duin, A. C. T., Sep 26 2024, In: Journal of Physical Chemistry A. 128, 38, p. 8232-8243 12 p.Research output: Contribution to journal › Article › peer-review
Adsorption of CO2 by Amine-Functionalized Metal-Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations
Yang, Y., Shin, Y. K., Ooe, H., Hasegawa, U., Yamane, S., Yamada, H., van Duin, A. C. T., Murase, Y. & Mauro, J. C., Mar 28 2024, In: Journal of Physical Chemistry C. 128, 12, p. 5257-5270 14 p.Research output: Contribution to journal › Article › peer-review
ReaxFF Study of Surface Chemical Reactions between α-Al2O3 Substrates and H2O/H2 Gas-Phase Molecules
Zhang, Y., Nayir, N., Shin, Y. K., Mao, Q., Jeong, G. U., Chen, C., Redwing, J. M. & van Duin, A. C. T., Nov 7 2024, In: Journal of Physical Chemistry C. 128, 44, p. 18767-18781 15 p.Research output: Contribution to journal › Article › peer-review
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., Oct 15 2023, In: Journal of Applied Polymer Science. 140, 39, e54466.Research output: Contribution to journal › Article › 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 › Article › 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 › Article › peer-review
Choice of Electrolyte Impacts the Selectivity of Proton-Coupled Electrochemical Reactions on Hydrogen Titanate
Fortunato, J., Shin, Y. K., 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 › Article › peer-review
Enhancing the Faradaic efficiency of solid oxide electrolysis cells: progress and perspective
Gaikwad, P. S., Mondal, K., Shin, Y. K., van Duin, A. C. T. & Pawar, G., Dec 2023, In: npj Computational Materials. 9, 1, 149.Research output: Contribution to journal › Review article › 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 › Article › 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., Shin, Y. K. & Van Duin, A., Jul 2023, In: 2D Materials. 10, 3, 032002.Research output: Contribution to journal › Review article › peer-review