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22 Publications


2024 | Epub ahead of print | Journal Article | IST-REx-ID: 18452 | OA
Cheng B. 2024. Response matching for generating materials and molecules. Journal of Chemical Theory and Computation.
[Published Version] View | Files available | DOI | Download Published Version (ext.) | arXiv
 

2023 | Published | 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 | Published | 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 | Published | 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 | Published | 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 | Published | 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.
View | DOI | WoS
 

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.
View | Files available | DOI | WoS
 

2023 | Published | 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 | Published | 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
 

2023 | Published | 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 | Published | 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.
View | DOI
 

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.)
 

2022 | Published | Journal Article | IST-REx-ID: 9695 | OA
Glielmo A, Zeni C, Cheng B, Csanyi G, Laio A. 2022. Ranking the information content of distance measures. PNAS Nexus. 1(2), pgac039.
[Published Version] View | Files available | DOI | Download Published Version (ext.) | arXiv
 

2022 | Published | 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 | Published | 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
 

2022 | Published | 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 | Published | 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
 

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