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16 Publications
2024 | Published | Journal Article | IST-REx-ID: 15052
Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites
R. Cheng, Z. Zeng, C. Wang, N. Ouyang, Y. Chen, Physical Review B 109 (2024).
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R. Cheng, Z. Zeng, C. Wang, N. Ouyang, Y. Chen, Physical Review B 109 (2024).
2023 | Published | Journal Article | IST-REx-ID: 12702 | 
Thermodynamics of diamond formation from hydrocarbon mixtures in planets
B. Cheng, S. Hamel, M. Bethkenhagen, Nature Communications 14 (2023).
[Published Version]
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B. Cheng, S. Hamel, M. Bethkenhagen, Nature Communications 14 (2023).
2023 | Published | Journal Article | IST-REx-ID: 12879 |
Physics-inspired machine learning of localized intensive properties
K. Chen, C. Kunkel, B. Cheng, K. Reuter, J.T. Margraf, Chemical Science (2023).
[Published Version]
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K. Chen, C. Kunkel, B. Cheng, K. Reuter, J.T. Margraf, Chemical Science (2023).
2023 | Published | Journal Article | IST-REx-ID: 12912 |
Computing chemical potentials of adsorbed or confined fluids
R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).
[Published Version]
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R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).
2023 | Published | Journal Article | IST-REx-ID: 13039
Ab initio calculation of the reflectivity of molecular fluids under shock compression
M. French, M. Bethkenhagen, A. Ravasio, J.A. Hernandez, Physical Review B 107 (2023).
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M. French, M. Bethkenhagen, A. Ravasio, J.A. Hernandez, Physical Review B 107 (2023).
2023 | Published | Journal Article | IST-REx-ID: 13118
Melting curve of superionic ammonia at planetary interior conditions
J.-A. Hernandez, M. Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix, F. Datchi, M. Guarguaglini, F. Lefevre, F. Occelli, R. Redmer, T. Vinci, A. Ravasio, Nature Physics 19 (2023) 1280–1285.
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J.-A. Hernandez, M. Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix, F. Datchi, M. Guarguaglini, F. Lefevre, F. Occelli, R. Redmer, T. Vinci, A. Ravasio, Nature Physics 19 (2023) 1280–1285.
2023 | Published | Journal Article | IST-REx-ID: 13216 |
Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane
R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical Society 145 (2023) 14894–14902.
[Published Version]
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R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical Society 145 (2023) 14894–14902.
2023 | Published | Journal Article | IST-REx-ID: 13231 |
X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula
M. Schörner, M. Bethkenhagen, T. Döppner, D. Kraus, L.B. Fletcher, S.H. Glenzer, R. Redmer, Physical Review E 107 (2023).
[Preprint]
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M. Schörner, M. Bethkenhagen, T. Döppner, D. Kraus, L.B. Fletcher, S.H. Glenzer, R. Redmer, Physical Review E 107 (2023).
2023 | Published | Journal Article | IST-REx-ID: 14425 |
Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations
Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature Communications 14 (2023).
[Published Version]
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Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature Communications 14 (2023).
2023 | Published | Journal Article | IST-REx-ID: 14603 |
A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals
A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).
[Published Version]
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A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).
2023 | Published | Journal Article | IST-REx-ID: 14605
Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I)
N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).
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N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).
2023 | Research Data Reference | IST-REx-ID: 14619 |
BingqingCheng/solubility: V1.0
B. Cheng, (2023).
[Published Version]
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B. Cheng, (2023).
2022 | Published | Journal Article | IST-REx-ID: 12249 |
Computing chemical potentials of solutions from structure factors
B. Cheng, The Journal of Chemical Physics 157 (2022).
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B. Cheng, The Journal of Chemical Physics 157 (2022).
2022 | Published | Journal Article | IST-REx-ID: 11937 |
Thermodynamics of high-pressure ice phases explored with atomistic simulations
A. Reinhardt, M. Bethkenhagen, F. Coppari, M. Millot, S. Hamel, B. Cheng, Nature Communications 13 (2022).
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A. Reinhardt, M. Bethkenhagen, F. Coppari, M. Millot, S. Hamel, B. Cheng, Nature Communications 13 (2022).
2022 | Published | Journal Article | IST-REx-ID: 12128 |
BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale
C. Poelking, F.A. Faber, B. Cheng, Machine Learning: Science and Technology 3 (2022).
[Published Version]
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C. Poelking, F.A. Faber, B. Cheng, Machine Learning: Science and Technology 3 (2022).
2022 | Published | Journal Article | IST-REx-ID: 10827 |
High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential
J.G. Lee, C.J. Pickard, B. Cheng, The Journal of Chemical Physics 156 (2022).
[Preprint]
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J.G. Lee, C.J. Pickard, B. Cheng, The Journal of Chemical Physics 156 (2022).