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18 Publications
2023 | Journal Article | IST-REx-ID: 14605
Ouyang, Niuchang, et al. “Role of High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide AgX (X=Cl,Br, I).” Physical Review B, vol. 108, no. 17, 174302, American Physical Society, 2023, doi:10.1103/PhysRevB.108.174302.
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2023 | Journal Article | IST-REx-ID: 14603 | 
Reinhardt, Aleks, et al. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” Journal of Chemical Physics, vol. 159, no. 18, 184110, AIP Publishing, 2023, doi:10.1063/5.0173341.
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| arXiv
2023 | Research Data Reference | IST-REx-ID: 14619 |
Cheng, Bingqing. BingqingCheng/Solubility: V1.0. Zenodo, 2023, doi:10.5281/ZENODO.8398094.
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2023 | Journal Article | IST-REx-ID: 14425 |
Zeng, Zezhu, et al. “Mechanistic Insight on Water Dissociation on Pristine Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.” Nature Communications, vol. 14, 6131, Springer Nature, 2023, doi:10.1038/s41467-023-41865-8.
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| PubMed | Europe PMC
| arXiv
2022 | Journal Article | IST-REx-ID: 10827 |
Lee, Jacob G., et al. “High-Pressure Phase Behaviors of Titanium Dioxide Revealed by a Δ-Learning Potential.” The Journal of Chemical Physics, vol. 156, no. 7, 074106, AIP Publishing, 2022, doi:10.1063/5.0079844.
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| arXiv
2022 | Journal Article | IST-REx-ID: 11937 |
Reinhardt, Aleks, et al. “Thermodynamics of High-Pressure Ice Phases Explored with Atomistic Simulations.” Nature Communications, vol. 13, 4707, Springer Nature, 2022, doi:10.1038/s41467-022-32374-1.
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2022 | Journal Article | IST-REx-ID: 12128 |
Poelking, Carl, et al. “BenchML: An Extensible Pipelining Framework for Benchmarking Representations of Materials and Molecules at Scale.” Machine Learning: Science and Technology, vol. 3, no. 4, 040501, IOP Publishing, 2022, doi:10.1088/2632-2153/ac4d11.
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2022 | Journal Article | IST-REx-ID: 12249 |
Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure Factors.” The Journal of Chemical Physics, vol. 157, no. 12, 121101, AIP Publishing, 2022, doi:10.1063/5.0107059.
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