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22 Publications
2024 | Published | Journal Article | IST-REx-ID: 17278 | 
Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.” Journal of Chemical Physics, vol. 161, no. 3, 034111, AIP Publishing, 2024, doi:10.1063/5.0217232.
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2024 | Epub ahead of print | Journal Article | IST-REx-ID: 17322 |
Cheng, Bingqing. “Cartesian Atomic Cluster Expansion for Machine Learning Interatomic Potentials.” Npj Computational Materials, vol. 10, 157, Springer Nature, 2024, doi:10.1038/s41524-024-01332-4.
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2024 | Published | Journal Article | IST-REx-ID: 15052
Cheng, Ruihuan, et al. “Impact of Strain-Insensitive Low-Frequency Phonon Modes on Lattice Thermal Transport in AxXB6-Type Perovskites.” Physical Review B, vol. 109, no. 5, 054305, American Physical Society, 2024, doi:10.1103/physrevb.109.054305.
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2024 | Published | Journal Article | IST-REx-ID: 15311 |
Zeng, Zezhu, et al. “Pushing Thermal Conductivity to Its Lower Limit in Crystals with Simple Structures.” Nature Communications, vol. 15, 3007, Springer Nature, 2024, doi:10.1038/s41467-024-46799-3.
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2024 | Published | Journal Article | IST-REx-ID: 15359 |
Dong, Haikuan, et al. “Molecular Dynamics Simulations of Heat Transport Using Machine-Learned Potentials: A Mini-Review and Tutorial on GPUMD with Neuroevolution Potentials.” Journal of Applied Physics, vol. 135, no. 16, 161101, AIP Publishing, 2024, doi:10.1063/5.0200833.
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2024 | Epub ahead of print | Journal Article | IST-REx-ID: 18452 |
Cheng, Bingqing. “Response Matching for Generating Materials and Molecules.” Journal of Chemical Theory and Computation, American Chemical Society, 2024, doi:10.1021/acs.jctc.4c00998.
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2023 | Published | Journal Article | IST-REx-ID: 13216 |
Bunting, Rhys, et al. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.” Journal of the American Chemical Society, vol. 145, no. 27, American Chemical Society, 2023, pp. 14894–902, doi:10.1021/jacs.3c04030.
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2023 | Published | Journal Article | IST-REx-ID: 12702 |
Cheng, Bingqing, et al. “Thermodynamics of Diamond Formation from Hydrocarbon Mixtures in Planets.” Nature Communications, vol. 14, 1104, Springer Nature, 2023, doi:10.1038/s41467-023-36841-1.
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2023 | Published | Journal Article | IST-REx-ID: 12879 |
Chen, Ke, et al. “Physics-Inspired Machine Learning of Localized Intensive Properties.” Chemical Science, Royal Society of Chemistry, 2023, doi:10.1039/d3sc00841j.
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2023 | Published | Journal Article | IST-REx-ID: 12912 |
Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.” The Journal of Chemical Physics, vol. 158, no. 16, 161101, AIP Publishing, 2023, doi:10.1063/5.0146711.
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2023 | Published | Journal Article | IST-REx-ID: 13039
French, Martin, et al. “Ab Initio Calculation of the Reflectivity of Molecular Fluids under Shock Compression.” Physical Review B, vol. 107, no. 13, 134109, American Physical Society, 2023, doi:10.1103/PhysRevB.107.134109.
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2023 | Published | Journal Article | IST-REx-ID: 13118
Hernandez, J. A., et al. “Melting Curve of Superionic Ammonia at Planetary Interior Conditions.” Nature Physics, vol. 19, Springer Nature, 2023, pp. 1280–85, doi:10.1038/s41567-023-02074-8.
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2023 | Published | Journal Article | IST-REx-ID: 13231 |
Schörner, Maximilian, et al. “X-Ray Thomson Scattering Spectra from Density Functional Theory Molecular Dynamics Simulations Based on a Modified Chihara Formula.” Physical Review E, vol. 107, no. 6, 065207, American Physical Society, 2023, doi:10.1103/PhysRevE.107.065207.
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2023 | Published | 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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2023 | Published | 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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2023 | Published | 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 | Research Data Reference | IST-REx-ID: 14619 |
Cheng, Bingqing. BingqingCheng/Solubility: V1.0. Zenodo, 2023, doi:10.5281/ZENODO.8398094.
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2022 | Published | Journal Article | IST-REx-ID: 9695 |
Glielmo, Aldo, et al. “Ranking the Information Content of Distance Measures.” PNAS Nexus, vol. 1, no. 2, pgac039, Oxford Academic, 2022, doi:10.1093/pnasnexus/pgac039.
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2022 | Published | 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 | Published | 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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