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Projects
Recent Publications
Organic H2 formation at atomic to basin scales: predictions and ground-truthing
Horsfield, B., Sośnicka, M., Boreham, C. J., Nelskamp, S., Sachse, V., Cherubin, M. V., Kowalik, M., van Duin, A. C. T., Han, S., Wang, P., Hartwig, A. & Mahlstedt, N., Jan 7 2026, In: International Journal of Hydrogen Energy. 198, 150063.Research output: Contribution to journal › Article › peer-review
Copper Selenides via Anion Exchange versus Direct Growth – The Role of Diorganyl Diselenides
Choi, J., Schmidt, B. A., Boleychuk, M., Bedi, K., Sandoval-Arteaga, E., Almonte, K. N., Boussard, Q. M., Krebs, J. K., Kowalik, M., van Duin, A. & Plass, K. E., Dec 1 2025, In: Inorganic chemistry. 64, 47, p. 23294-23304 11 p.Research output: Contribution to journal › Article › peer-review
Mapping the structural-mechanical landscape of amorphous carbon with ReaxFF molecular dynamics
Dernov, A., Kowalik, M., Van Duin, A. & Dumitrică, T., Feb 14 2025, In: Journal of Applied Physics. 137, 6, 065107.Research output: Contribution to journal › Article › peer-review
Tunable Morphologies of Fe-Embedded Cr-MOF Derived Catalyst for Efficient CO2 Hydrogenation
Dwivedi, S., Pakkiam, V., Lakshman, R., Mahasivam, S., Kowalik, M., Chaffee, A. L., van Duin, A. C. T., Tanksale, A. & Medhekar, N. V., Sep 19 2025, In: ChemCatChem. 17, 18, e00784.Research output: Contribution to journal › Article › peer-review
The three cellulose synthase isoforms for secondary cell wall make specific contributions to microfibril synthesis
Hill, J. L., Russo, D. A., Sawada, D., Pingali, S. V., Kowalik, M., Kiemle, S., O'Neill, H. & Baskin, T. I., Jul 2025, In: Plant Journal. 123, 2, e70344.Research output: Contribution to journal › Article › peer-review
Reactive Potential for the Simulation of Active Brazing of a Ceramic-Metal Interface
Rothchild, E., van Duin, D. M., Kowalik, M., Winter, I., Grillet, A., van Duin, A. C. T. & Chandross, M., Jun 19 2025, In: Journal of Physical Chemistry C. 129, 24, p. 11051-11058 8 p.Research output: Contribution to journal › Article › peer-review
Upcycling Plastic Waste into Graphite Using Graphenic Additives for Energy Storage: Yield, Graphitic Quality, and Interaction Mechanisms via Experimentation and Molecular Dynamics
Gharpure, A., Kowalik, M., Vander Wal, R. L. & van Duin, A. C. T., Mar 18 2024, In: ACS Sustainable Chemistry and Engineering. 12, 11, p. 4565-4575 11 p.Research output: Contribution to journal › Article › peer-review
Watching (De)Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects
Niefind, F., Mao, Q., Nayir, N., Kowalik, M., Ahn, J. J., Winchester, A. J., Dong, C., Maniyara, R. A., Robinson, J. A., van Duin, A. C. T. & Pookpanratana, S., Mar 15 2024, In: Small. 20, 11, 2306554.Research output: Contribution to journal › Article › peer-review
Role of Bilayer Graphene Microstructure on the Nucleation of WSe2 Overlayers
Bachu, S., Kowalik, M., Huet, B., Nayir, N., Dwivedi, S., Hickey, D. R., Qian, C., Snyder, D. W., Rotkin, S. V., Redwing, J. M., van Duin, A. C. T. & Alem, N., Jul 11 2023, In: ACS nano. 17, 13, p. 12140-12150 11 p.Research output: Contribution to journal › Article › peer-review
Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites
Gallegos, I., Kemppainen, J., Gissinger, J. R., Kowalik, M., van Duin, A., Wise, K. E., Gowtham, S. & Odegard, G. M., Sep 2023, In: Carbon Trends. 12, 100290.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
Joint Theoretical and Experimental Study of Stress Graphitization in Aligned Carbon Nanotube/Carbon Matrix Composites
Zhang, L., Kowalik, M., Mao, Q., Damirchi, B., Zhang, Y., Bradford, P. D., Li, Q., van Duin, A. C. T. & Zhu, Y. T., Jul 12 2023, In: ACS Applied Materials and Interfaces. 15, 27, p. 32656-32666 11 p.Research output: Contribution to journal › Article › peer-review
On the Origin of Nonclassical Ripples in Draped Graphene Nanosheets: Implications for Straintronics
Banerjee, R., Granzier-Nakajima, T., Lele, A., Schulze, J. A., Hossain, M. J., Zhu, W., Pabbi, L., Kowalik, M., Van Duin, A. C. T., Terrones, M. & Hudson, E. W., Aug 26 2022, In: ACS Applied Nano Materials. 5, 8, p. 10829-10838 10 p.Research output: Contribution to journal › Article › peer-review
Computational study of effect of radiation induced crosslinking on the properties of flattened carbon nanotubes
Gaikwad, P. S., Kowalik, M., van Duin, A. & Odegard, G. M., Oct 11 2022, In: RSC Advances. 12, 45, p. 28945-28953 9 p.Research output: Contribution to journal › Article › peer-review
Molecular Dynamics Modeling of Interfacial Interactions between Flattened Carbon Nanotubes and Amorphous Carbon: Implications for Ultra-Lightweight Composites
Gaikwad, P. S., Kowalik, M., Jensen, B. D., Van Duin, A. & Odegard, G. M., Apr 22 2022, In: ACS Applied Nano Materials. 5, 4, p. 5915-5924 10 p.Research output: Contribution to journal › Article › peer-review