Please note that ISTA Research Explorer no longer supports Internet Explorer versions 8 or 9 (or earlier).
We recommend upgrading to the latest Internet Explorer, Google Chrome, or Firefox.
22 Publications
2024 | Published | Journal Article | IST-REx-ID: 17278 |
Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.” Journal of Chemical Physics. AIP Publishing, 2024. https://doi.org/10.1063/5.0217232.
[Preprint]
View
| Files available
| DOI
| Download Preprint (ext.)
| arXiv
2024 | Epub ahead of print | Journal Article | IST-REx-ID: 17322 |
Cheng, Bingqing. “Cartesian Atomic Cluster Expansion for Machine Learning Interatomic Potentials.” Npj Computational Materials. Springer Nature, 2024. https://doi.org/10.1038/s41524-024-01332-4.
[Published Version]
View
| DOI
| Download Published Version (ext.)
| arXiv
2024 | Published | Journal Article | IST-REx-ID: 15052
Cheng, Ruihuan, Zezhu Zeng, Chen Wang, Niuchang Ouyang, and Yue Chen. “Impact of Strain-Insensitive Low-Frequency Phonon Modes on Lattice Thermal Transport in AxXB6-Type Perovskites.” Physical Review B. American Physical Society, 2024. https://doi.org/10.1103/physrevb.109.054305.
View
| DOI
2024 | Published | Journal Article | IST-REx-ID: 15311 |
Zeng, Zezhu, Xingchen Shen, Ruihuan Cheng, Olivier Perez, Niuchang Ouyang, Zheyong Fan, Pierric Lemoine, Bernard Raveau, Emmanuel Guilmeau, and Yue Chen. “Pushing Thermal Conductivity to Its Lower Limit in Crystals with Simple Structures.” Nature Communications. Springer Nature, 2024. https://doi.org/10.1038/s41467-024-46799-3.
[Published Version]
View
| Files available
| DOI
| arXiv
2024 | Published | Journal Article | IST-REx-ID: 15359 |
Dong, Haikuan, Yongbo Shi, Penghua Ying, Ke Xu, Ting Liang, Yanzhou Wang, Zezhu Zeng, et al. “Molecular Dynamics Simulations of Heat Transport Using Machine-Learned Potentials: A Mini-Review and Tutorial on GPUMD with Neuroevolution Potentials.” Journal of Applied Physics. AIP Publishing, 2024. https://doi.org/10.1063/5.0200833.
[Preprint]
View
| Files available
| DOI
| arXiv
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.
[Published Version]
View
| Files available
| DOI
| Download Published Version (ext.)
| arXiv
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.
[Published Version]
View
| Files available
| DOI
| WoS
| PubMed | Europe PMC
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.
[Published Version]
View
| Files available
| DOI
| WoS
| PubMed | Europe PMC
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.
[Published Version]
View
| Files available
| DOI
| WoS
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.
[Published Version]
View
| Files available
| DOI
| WoS
| PubMed | Europe PMC
| arXiv
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.
View
| DOI
| WoS
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.
View
| Files available
| DOI
| WoS
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.
[Preprint]
View
| DOI
| Download Preprint (ext.)
| WoS
| arXiv
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.
[Published Version]
View
| Files available
| DOI
| WoS
| PubMed | Europe PMC
| arXiv
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.
[Published Version]
View
| Files available
| DOI
| arXiv
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.
View
| DOI
2023 | Research Data Reference | IST-REx-ID: 14619 |
Cheng, Bingqing. “BingqingCheng/Solubility: V1.0.” Zenodo, 2023. https://doi.org/10.5281/ZENODO.8398094.
[Published Version]
View
| Files available
| DOI
| Download Published Version (ext.)
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.
[Published Version]
View
| Files available
| DOI
| Download Published Version (ext.)
| arXiv
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.
[Published Version]
View
| Files available
| DOI
| WoS
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.
[Published Version]
View
| Files available
| DOI
| WoS