| Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations Q Mao, S Rajabpour, M Kowalik, ACT van Duin Carbon 159, 25-36, 2020 | 79 | 2020 |
| Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers: A combined ReaxFF molecular dynamics and experimental study S Rajabpour, Q Mao, Z Gao, MK Talkhoncheh, J Zhu, Y Schwab, ... Carbon 174, 345-356, 2021 | 73 | 2021 |
| Effects of pressure and velocity on the interface friction behavior of diamond utilizing ReaxFF simulations S Yuan, X Guo, Q Mao, J Guo, ACT van Duin, Z Jin, R Kang, D Guo International Journal of Mechanical Sciences 191, 106096, 2021 | 42 | 2021 |
| Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations Q Mao, S Rajabpour, MK Talkhoncheh, J Zhu, M Kowalik, ACT van Duin Nanoscale 14 (17), 6357-6372, 2022 | 28 | 2022 |
| Insights into the surface oxidation modification mechanism of nano-diamond: An atomistic understanding from ReaxFF simulations S Yuan, X Guo, P Li, Q Mao, M Lu, Z Jin, R Kang, D Guo Applied Surface Science 540, 148321, 2021 | 19 | 2021 |
| Interface strain induced hydrophobic facet suppression in cellulose nanocomposite embedded with highly oxidized monolayer graphene oxide Q Mao, L Yang, X Geng, L Chen, B Sapkota, H Zhao, H Zhu Advanced Materials Interfaces 4 (23), 1700995, 2017 | 17 | 2017 |
| Development and applications of ReaxFF reactive force fields for group-III gas-phase precursors and surface reactions with graphene in metal–organic chemical vapor deposition … S Rajabpour, Q Mao, N Nayir, JA Robinson, ACT Van Duin The Journal of Physical Chemistry C 125 (19), 10747-10758, 2021 | 14 | 2021 |
| Recent developments of electrospun nanofibers for electrochemical energy storage and conversion J Zhu, C Yan, G Li, H Cheng, Y Li, T Liu, Q Mao, H Cho, Q Gao, C Gao, ... Energy Storage Materials, 103111, 2023 | 12 | 2023 |
| Modeling and simulations for 2D materials: a ReaxFF perspective N Nayir, Q Mao, T Wang, M Kowalik, Y Zhang, M Wang, S Dwivedi, ... 2D Materials 10 (3), 032002, 2023 | 8 | 2023 |
| Oxidation and hydrogenation of monolayer MoS2 with compositing agent under environmental exposure: The ReaxFF Mo/Ti/Au/O/S/H force field development and … Q Mao, Y Zhang, M Kowalik, N Nayir, M Chandross, ACT van Duin Frontiers in Nanotechnology 4, 1034795, 2022 | 7 | 2022 |
| Joint theoretical and experimental study of stress graphitization in aligned carbon nanotube/carbon matrix composites L Zhang, M Kowalik, Q Mao, B Damirchi, Y Zhang, PD Bradford, Q Li, ... ACS Applied Materials & Interfaces 15 (27), 32656-32666, 2023 | 6 | 2023 |
| Polyacrylonitrile/graphene nanocomposite: towards the next generation of carbon fibers S Rajabpour, Q Mao, Z Gao, MK Talkhoncheh, J Zhu, Y Schwab, ... arXiv preprint arXiv:2006.11985, 2020 | 5 | 2020 |
| A molecular dynamics study of the cellulose-graphene oxide nanocomposites: the interface effects Q Mao | 3 | 2018 |
| Watching (De) Intercalation of 2D metals in epitaxial graphene: insight into the role of defects F Niefind, Q Mao, N Nayir, M Kowalik, JJ Ahn, AJ Winchester, C Dong, ... Small 20 (11), 2306554, 2024 | 2 | 2024 |
| Advances in developing cost-effective carbon fibers by coupling multiscale modeling and experiments: A critical review J Zhu, Z Gao, Q Mao, Y Gao, Y Li, X Zhang, Q Gao, M Jiang, S Lee, ... Progress in Materials Science, 101329, 2024 | 1 | 2024 |
| Computationally guided synthesis of carbon coated mesoporous silica materials N Dasgupta, Q Mao, ACT van Duin Carbon 221, 118891, 2024 | 1 | 2024 |
| Study of micro-channel shape and material property on cooling performance of high power LED chips Q Mao, P Deng The 9th IEEE International Conference on Nano/Micro Engineered and Molecular …, 2014 | 1 | 2014 |
| Watching (De) Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects (Small 11/2024) F Niefind, Q Mao, N Nayir, M Kowalik, JJ Ahn, AJ Winchester, C Dong, ... Small 20 (11), 2470092, 2024 | | 2024 |
| Simulating the Fate of Carbon Precursors in Mesoporous Silica Material Using Reactive Molecular Dynamics N Dasgupta, Q Mao, ACT van Duin 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Atomistic analysis of PBO carbonization process with ReaxFF Reactive Force Field M Kowalik, C Ashraf, S Rajabpour, B Damirchi, D Akbarian, Q Mao, ... Bulletin of the American Physical Society 65, 2020 | | 2020 |
