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16 Publications
2024 | Journal Article | IST-REx-ID: 15052
Cheng R, Zeng Z, Wang C, Ouyang N, Chen Y. Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites. Physical Review B. 2024;109(5). doi:10.1103/physrevb.109.054305
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2023 | Journal Article | IST-REx-ID: 12702 | 
Cheng B, Hamel S, Bethkenhagen M. Thermodynamics of diamond formation from hydrocarbon mixtures in planets. Nature Communications. 2023;14. doi:10.1038/s41467-023-36841-1
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2023 | Journal Article | IST-REx-ID: 12879 |
Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. Physics-inspired machine learning of localized intensive properties. Chemical Science. 2023. doi:10.1039/d3sc00841j
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2023 | Journal Article | IST-REx-ID: 12912 |
Schmid R, Cheng B. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 2023;158(16). doi:10.1063/5.0146711
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2023 | Journal Article | IST-REx-ID: 13039
French M, Bethkenhagen M, Ravasio A, Hernandez JA. Ab initio calculation of the reflectivity of molecular fluids under shock compression. Physical Review B. 2023;107(13). doi:10.1103/PhysRevB.107.134109
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2023 | Journal Article | IST-REx-ID: 13231 |
Schörner M, Bethkenhagen M, Döppner T, et al. X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula. Physical Review E. 2023;107(6). doi:10.1103/PhysRevE.107.065207
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2023 | Journal Article | IST-REx-ID: 13216 |
Bunting R, Wodaczek F, Torabi T, Cheng B. Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American Chemical Society. 2023;145(27):14894-14902. doi:10.1021/jacs.3c04030
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2023 | Journal Article | IST-REx-ID: 13118
Hernandez J-A, Bethkenhagen M, Ninet S, et al. Melting curve of superionic ammonia at planetary interior conditions. Nature Physics. 2023;19:1280-1285. doi:10.1038/s41567-023-02074-8
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2023 | Journal Article | IST-REx-ID: 14605
Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). Physical Review B. 2023;108(17). doi:10.1103/PhysRevB.108.174302
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2023 | Journal Article | IST-REx-ID: 14603 |
Reinhardt A, Chew PY, Cheng B. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. 2023;159(18). doi:10.1063/5.0173341
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2023 | Research Data Reference | IST-REx-ID: 14619 |
Cheng B. BingqingCheng/solubility: V1.0. 2023. doi:10.5281/ZENODO.8398094
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2023 | Journal Article | IST-REx-ID: 14425 |
Zeng Z, Wodaczek F, Liu K, et al. Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. Nature Communications. 2023;14. doi:10.1038/s41467-023-41865-8
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| arXiv
2022 | Journal Article | IST-REx-ID: 10827 |
Lee JG, Pickard CJ, Cheng B. High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential. The Journal of chemical physics. 2022;156(7). doi:10.1063/5.0079844
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2022 | Journal Article | IST-REx-ID: 11937 |
Reinhardt A, Bethkenhagen M, Coppari F, Millot M, Hamel S, Cheng B. Thermodynamics of high-pressure ice phases explored with atomistic simulations. Nature Communications. 2022;13. doi:10.1038/s41467-022-32374-1
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2022 | Journal Article | IST-REx-ID: 12128 |
Poelking C, Faber FA, Cheng B. BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale. Machine Learning: Science and Technology. 2022;3(4). doi:10.1088/2632-2153/ac4d11
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2022 | Journal Article | IST-REx-ID: 12249 |
Cheng B. Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. 2022;157(12). doi:10.1063/5.0107059
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