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22 Publications
2024 | Epub ahead of print | Journal Article | IST-REx-ID: 18452 |
Cheng B. 2024. Response matching for generating materials and molecules. Journal of Chemical Theory and Computation.
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2023 | Published | Journal Article | IST-REx-ID: 13216 |
Bunting R, Wodaczek F, Torabi T, Cheng B. 2023. Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American Chemical Society. 145(27), 14894–14902.
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2023 | Published | Journal Article | IST-REx-ID: 12702 |
Cheng B, Hamel S, Bethkenhagen M. 2023. Thermodynamics of diamond formation from hydrocarbon mixtures in planets. Nature Communications. 14, 1104.
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2023 | Published | Journal Article | IST-REx-ID: 12879 |
Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. 2023. Physics-inspired machine learning of localized intensive properties. Chemical Science.
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2023 | Published | Journal Article | IST-REx-ID: 12912 |
Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 158(16), 161101.
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2023 | Published | Journal Article | IST-REx-ID: 13118
Hernandez J-A, Bethkenhagen M, Ninet S, French M, Benuzzi-Mounaix A, Datchi F, Guarguaglini M, Lefevre F, Occelli F, Redmer R, Vinci T, Ravasio A. 2023. Melting curve of superionic ammonia at planetary interior conditions. Nature Physics. 19, 1280–1285.
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2023 | Published | Journal Article | IST-REx-ID: 13231 |
Schörner M, Bethkenhagen M, Döppner T, Kraus D, Fletcher LB, Glenzer SH, Redmer R. 2023. X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula. Physical Review E. 107(6), 065207.
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2023 | Published | Journal Article | IST-REx-ID: 14425 |
Zeng Z, Wodaczek F, Liu K, Stein F, Hutter J, Chen J, Cheng B. 2023. Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. Nature Communications. 14, 6131.
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2023 | Published | Journal Article | IST-REx-ID: 14603 |
Reinhardt A, Chew PY, Cheng B. 2023. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. 159(18), 184110.
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2023 | Research Data Reference | IST-REx-ID: 14619 |
Cheng B. 2023. BingqingCheng/solubility: V1.0, Zenodo, 10.5281/ZENODO.8398094.
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2022 | Published | Journal Article | IST-REx-ID: 9695 |
Glielmo A, Zeni C, Cheng B, Csanyi G, Laio A. 2022. Ranking the information content of distance measures. PNAS Nexus. 1(2), pgac039.
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2022 | Published | Journal Article | IST-REx-ID: 12128 |
Poelking C, Faber FA, Cheng B. 2022. BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale. Machine Learning: Science and Technology. 3(4), 040501.
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2022 | Published | Journal Article | IST-REx-ID: 12249 |
Cheng B. 2022. Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. 157(12), 121101.
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2022 | Published | Journal Article | IST-REx-ID: 10827 |
Lee JG, Pickard CJ, Cheng B. 2022. High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential. The Journal of chemical physics. 156(7), 074106.
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2022 | Published | Journal Article | IST-REx-ID: 11937 |
Reinhardt A, Bethkenhagen M, Coppari F, Millot M, Hamel S, Cheng B. 2022. Thermodynamics of high-pressure ice phases explored with atomistic simulations. Nature Communications. 13, 4707.
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