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16 Publications


2024 | Journal Article | IST-REx-ID: 15052
Cheng R, Zeng Z, Wang C, Ouyang N, Chen Y. 2024. Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites. Physical Review B. 109(5), 054305.
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2023 | Journal Article | IST-REx-ID: 12702 | OA
Cheng B, Hamel S, Bethkenhagen M. 2023. Thermodynamics of diamond formation from hydrocarbon mixtures in planets. Nature Communications. 14, 1104.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 

2023 | Journal Article | IST-REx-ID: 12879 | OA
Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. 2023. Physics-inspired machine learning of localized intensive properties. Chemical Science.
[Published Version] View | Files available | DOI | WoS
 

2023 | Journal Article | IST-REx-ID: 12912 | OA
Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 158(16), 161101.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 

2023 | Journal Article | IST-REx-ID: 13039
French M, Bethkenhagen M, Ravasio A, Hernandez JA. 2023. Ab initio calculation of the reflectivity of molecular fluids under shock compression. Physical Review B. 107(13), 134109.
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2023 | Journal Article | IST-REx-ID: 13231 | OA
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.
[Preprint] View | DOI | Download Preprint (ext.) | WoS | arXiv
 

2023 | Journal Article | IST-REx-ID: 13216 | OA
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.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 

2023 | 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 | Journal Article | IST-REx-ID: 14605
Ouyang N, Zeng Z, Wang C, Wang Q, Chen Y. 2023. Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). Physical Review B. 108(17), 174302.
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2023 | Journal Article | IST-REx-ID: 14603 | OA
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.
[Published Version] View | Files available | DOI | arXiv
 

2023 | Research Data Reference | IST-REx-ID: 14619 | OA
Cheng B. 2023. BingqingCheng/solubility: V1.0, Zenodo, 10.5281/ZENODO.8398094.
[Published Version] View | Files available | DOI | Download Published Version (ext.)
 

2023 | Journal Article | IST-REx-ID: 14425 | OA
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.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 

2022 | Journal Article | IST-REx-ID: 10827 | OA
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.
[Preprint] View | DOI | Download Preprint (ext.) | WoS | arXiv
 

2022 | Journal Article | IST-REx-ID: 11937 | OA
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.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 

2022 | Journal Article | IST-REx-ID: 12128 | OA
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.
[Published Version] View | Files available | DOI | WoS
 

2022 | Journal Article | IST-REx-ID: 12249 | OA
Cheng B. 2022. Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. 157(12), 121101.
[Published Version] View | Files available | DOI | WoS
 

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