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22 Publications
2024 | Published | Journal Article | IST-REx-ID: 17278 | 
Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures
X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024).
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X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024).
2024 | Epub ahead of print | Journal Article | IST-REx-ID: 17322 |
Cartesian atomic cluster expansion for machine learning interatomic potentials
B. Cheng, Npj Computational Materials 10 (2024).
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B. Cheng, Npj Computational Materials 10 (2024).
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).
2024 | Published | Journal Article | IST-REx-ID: 15311 |
Pushing thermal conductivity to its lower limit in crystals with simple structures
Z. Zeng, X. Shen, R. Cheng, O. Perez, N. Ouyang, Z. Fan, P. Lemoine, B. Raveau, E. Guilmeau, Y. Chen, Nature Communications 15 (2024).
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Z. Zeng, X. Shen, R. Cheng, O. Perez, N. Ouyang, Z. Fan, P. Lemoine, B. Raveau, E. Guilmeau, Y. Chen, Nature Communications 15 (2024).
2024 | Published | Journal Article | IST-REx-ID: 15359 |
Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials
H. Dong, Y. Shi, P. Ying, K. Xu, T. Liang, Y. Wang, Z. Zeng, X. Wu, W. Zhou, S. Xiong, S. Chen, Z. Fan, Journal of Applied Physics 135 (2024).
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H. Dong, Y. Shi, P. Ying, K. Xu, T. Liang, Y. Wang, Z. Zeng, X. Wu, W. Zhou, S. Xiong, S. Chen, Z. Fan, Journal of Applied Physics 135 (2024).
2024 | Epub ahead of print | Journal Article | IST-REx-ID: 18452 |
Response matching for generating materials and molecules
B. Cheng, Journal of Chemical Theory and Computation (2024).
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B. Cheng, Journal of Chemical Theory and Computation (2024).
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.
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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: 12702 |
Thermodynamics of diamond formation from hydrocarbon mixtures in planets
B. Cheng, S. Hamel, M. Bethkenhagen, Nature Communications 14 (2023).
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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).
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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).
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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: 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).
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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).
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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).
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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).
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B. Cheng, (2023).
2022 | Published | Journal Article | IST-REx-ID: 9695 |
Ranking the information content of distance measures
A. Glielmo, C. Zeni, B. Cheng, G. Csanyi, A. Laio, PNAS Nexus 1 (2022).
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A. Glielmo, C. Zeni, B. Cheng, G. Csanyi, A. Laio, PNAS Nexus 1 (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).
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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: 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).