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22 Publications
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. https://doi.org/10.1021/acs.jctc.4c00998.
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2023 | Published | Journal Article | IST-REx-ID: 13216 |
Bunting, Rhys, Felix Wodaczek, Tina Torabi, and Bingqing Cheng. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.” Journal of the American Chemical Society. American Chemical Society, 2023. https://doi.org/10.1021/jacs.3c04030.
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2023 | Published | Journal Article | IST-REx-ID: 12702 |
Cheng, Bingqing, Sebastien Hamel, and Mandy Bethkenhagen. “Thermodynamics of Diamond Formation from Hydrocarbon Mixtures in Planets.” Nature Communications. Springer Nature, 2023. https://doi.org/10.1038/s41467-023-36841-1.
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2023 | Published | Journal Article | IST-REx-ID: 12879 |
Chen, Ke, Christian Kunkel, Bingqing Cheng, Karsten Reuter, and Johannes T. Margraf. “Physics-Inspired Machine Learning of Localized Intensive Properties.” Chemical Science. Royal Society of Chemistry, 2023. https://doi.org/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. AIP Publishing, 2023. https://doi.org/10.1063/5.0146711.
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2023 | Published | Journal Article | IST-REx-ID: 13039
French, Martin, Mandy Bethkenhagen, Alessandra Ravasio, and Jean Alexis Hernandez. “Ab Initio Calculation of the Reflectivity of Molecular Fluids under Shock Compression.” Physical Review B. American Physical Society, 2023. https://doi.org/10.1103/PhysRevB.107.134109.
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2023 | Published | Journal Article | IST-REx-ID: 13118
Hernandez, J.-A., Mandy Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix, F. Datchi, M. Guarguaglini, et al. “Melting Curve of Superionic Ammonia at Planetary Interior Conditions.” Nature Physics. Springer Nature, 2023. https://doi.org/10.1038/s41567-023-02074-8.
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2023 | Published | Journal Article | IST-REx-ID: 13231 |
Schörner, Maximilian, Mandy Bethkenhagen, Tilo Döppner, Dominik Kraus, Luke B. Fletcher, Siegfried H. Glenzer, and Ronald Redmer. “X-Ray Thomson Scattering Spectra from Density Functional Theory Molecular Dynamics Simulations Based on a Modified Chihara Formula.” Physical Review E. American Physical Society, 2023. https://doi.org/10.1103/PhysRevE.107.065207.
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2023 | Published | Journal Article | IST-REx-ID: 14425 |
Zeng, Zezhu, Felix Wodaczek, Keyang Liu, Frederick Stein, Jürg Hutter, Ji Chen, and Bingqing Cheng. “Mechanistic Insight on Water Dissociation on Pristine Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.” Nature Communications. Springer Nature, 2023. https://doi.org/10.1038/s41467-023-41865-8.
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2023 | Published | Journal Article | IST-REx-ID: 14603 |
Reinhardt, Aleks, Pin Yu Chew, and Bingqing Cheng. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” Journal of Chemical Physics. AIP Publishing, 2023. https://doi.org/10.1063/5.0173341.
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2023 | Published | Journal Article | IST-REx-ID: 14605
Ouyang, Niuchang, Zezhu Zeng, Chen Wang, Qi Wang, and Yue Chen. “Role of High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide AgX (X=Cl,Br, I).” Physical Review B. American Physical Society, 2023. https://doi.org/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. https://doi.org/10.5281/ZENODO.8398094.
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2022 | Published | Journal Article | IST-REx-ID: 9695 |
Glielmo, Aldo, Claudio Zeni, Bingqing Cheng, Gabor Csanyi, and Alessandro Laio. “Ranking the Information Content of Distance Measures.” PNAS Nexus. Oxford Academic, 2022. https://doi.org/10.1093/pnasnexus/pgac039.
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2022 | Published | Journal Article | IST-REx-ID: 12128 |
Poelking, Carl, Felix A Faber, and Bingqing Cheng. “BenchML: An Extensible Pipelining Framework for Benchmarking Representations of Materials and Molecules at Scale.” Machine Learning: Science and Technology. IOP Publishing, 2022. https://doi.org/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. AIP Publishing, 2022. https://doi.org/10.1063/5.0107059.
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2022 | Published | Journal Article | IST-REx-ID: 10827 |
Lee, Jacob G., Chris J. Pickard, and Bingqing Cheng. “High-Pressure Phase Behaviors of Titanium Dioxide Revealed by a Δ-Learning Potential.” The Journal of Chemical Physics. AIP Publishing, 2022. https://doi.org/10.1063/5.0079844.
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2022 | Published | Journal Article | IST-REx-ID: 11937 |
Reinhardt, Aleks, Mandy Bethkenhagen, Federica Coppari, Marius Millot, Sebastien Hamel, and Bingqing Cheng. “Thermodynamics of High-Pressure Ice Phases Explored with Atomistic Simulations.” Nature Communications. Springer Nature, 2022. https://doi.org/10.1038/s41467-022-32374-1.
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