Cheng, R., Zeng, Z., Wang, C., Ouyang, N., &; Chen, Y. (2024). Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxX-type perovskites. Physical Review B. American Physical Society.https://doi.org/10.1103/physrevb.109.054305 
LibreCat: https://research-explorer.ista.ac.at/record/15052
DOI: 10.1103/physrevb.109.054305

Zeng, Z., Shen, X., Cheng, R., Perez, O., Ouyang, N., Fan, Z.,https://doi.org/10.1038/s41467-024-46799-3__Chen, Y. (2024). Pushing thermal conductivity to its lower limit in crystals with simple structures. Nature Communications. Springer Nature.https://doi.org/10.1038/s41467-024-46799-3 
LibreCat: https://research-explorer.ista.ac.at/record/15311
DOI: 10.1038/s41467-024-46799-3
arXiv: 2310.01838

Dong, H., Shi, Y., Ying, P., Xu, K., Liang, T., Wang, Y.,https://doi.org/10.1063/5.0200833__Fan, Z. (2024). 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.https://doi.org/10.1063/5.0200833 
LibreCat: https://research-explorer.ista.ac.at/record/15359
DOI: 10.1063/5.0200833
arXiv: 2401.16249

Cheng, B., Hamel, S., &; Bethkenhagen, M. (2023). Thermodynamics of diamond formation from hydrocarbon mixtures in planets. Nature Communications. Springer Nature.https://doi.org/10.1038/s41467-023-36841-1 
LibreCat: https://research-explorer.ista.ac.at/record/12702
DOI: 10.1038/s41467-023-36841-1
WoS: 000939678300002
PMID: 36843123

Chen, K., Kunkel, C., Cheng, B., Reuter, K., &; Margraf, J. T. (2023). Physics-inspired machine learning of localized intensive properties. Chemical Science. Royal Society of Chemistry.https://doi.org/10.1039/d3sc00841j 
LibreCat: https://research-explorer.ista.ac.at/record/12879
DOI: 10.1039/d3sc00841j
WoS: 000971508100001

Schmid, R., &; Cheng, B. (2023). Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/5.0146711 
LibreCat: https://research-explorer.ista.ac.at/record/12912
DOI: 10.1063/5.0146711
WoS: 001010676000010
PMID: 37093149
arXiv: 2302.01297

French, M., Bethkenhagen, M., Ravasio, A., &; Hernandez, J. A. (2023). Ab initio calculation of the reflectivity of molecular fluids under shock compression. Physical Review B. American Physical Society.https://doi.org/10.1103/PhysRevB.107.134109 
LibreCat: https://research-explorer.ista.ac.at/record/13039
DOI: 10.1103/PhysRevB.107.134109
WoS: 000974672600001

Schörner, M., Bethkenhagen, M., Döppner, T., Kraus, D., Fletcher, L. B., Glenzer, S. H., &; Redmer, R. (2023). X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula. Physical Review E. American Physical Society.https://doi.org/10.1103/PhysRevE.107.065207 
LibreCat: https://research-explorer.ista.ac.at/record/13231
DOI: 10.1103/PhysRevE.107.065207
WoS: 001020265000002
arXiv: 2301.01545

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. American Chemical Society.https://doi.org/10.1021/jacs.3c04030 
LibreCat: https://research-explorer.ista.ac.at/record/13216
DOI: 10.1021/jacs.3c04030
WoS: 001020623900001
PMID: 37390457

Hernandez, J.-A., Bethkenhagen, M., Ninet, S., French, M., Benuzzi-Mounaix, A., Datchi, F.,https://doi.org/10.1038/s41567-023-02074-8__Ravasio, A. (2023). Melting curve of superionic ammonia at planetary interior conditions. Nature Physics. Springer Nature.https://doi.org/10.1038/s41567-023-02074-8 
LibreCat: https://research-explorer.ista.ac.at/record/13118
DOI: 10.1038/s41567-023-02074-8
WoS: 000996921200001

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. American Physical Society.https://doi.org/10.1103/PhysRevB.108.174302 
LibreCat: https://research-explorer.ista.ac.at/record/14605
DOI: 10.1103/PhysRevB.108.174302

Reinhardt, A., Chew, P. Y., &; Cheng, B. (2023). A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/5.0173341 
LibreCat: https://research-explorer.ista.ac.at/record/14603
DOI: 10.1063/5.0173341
arXiv: 2308.10886

Cheng, B. (2023). BingqingCheng/solubility: .0. Zenodo.https://doi.org/10.5281/ZENODO.8398094 
LibreCat: https://research-explorer.ista.ac.at/record/14619
DOI: 10.5281/ZENODO.8398094

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. Springer Nature.https://doi.org/10.1038/s41467-023-41865-8 
LibreCat: https://research-explorer.ista.ac.at/record/14425
DOI: 10.1038/s41467-023-41865-8
WoS: 001084354900008
PMID: 37783698
arXiv: 2303.07433

Lee, J. G., Pickard, C. J., &; Cheng, B. (2022). High-pressure phase behaviors of titanium dioxide revealed by a -learning potential. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/5.0079844 
LibreCat: https://research-explorer.ista.ac.at/record/10827
DOI: 10.1063/5.0079844
WoS: 000796704500014
arXiv: 2111.12968

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. Springer Nature.https://doi.org/10.1038/s41467-022-32374-1 
LibreCat: https://research-explorer.ista.ac.at/record/11937
DOI: 10.1038/s41467-022-32374-1
WoS: 000838655300022
PMID: 35948550

Poelking, C., Faber, F. A., &; Cheng, B. (2022). BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale. Machine Learning: Science and Technology. IOP Publishing.https://doi.org/10.1088/2632-2153/ac4d11 
LibreCat: https://research-explorer.ista.ac.at/record/12128
DOI: 10.1088/2632-2153/ac4d11
WoS: 000886534000001

Cheng, B. (2022). Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/5.0107059 
LibreCat: https://research-explorer.ista.ac.at/record/12249
DOI: 10.1063/5.0107059
WoS: 000862856000003

Glielmo, A., Zeni, C., Cheng, B., Csanyi, G., &; Laio, A. (2022). Ranking the information content of distance measures. PNAS Nexus. Oxford Academic.https://doi.org/10.1093/pnasnexus/pgac039 
LibreCat: https://research-explorer.ista.ac.at/record/9695
DOI: 10.1093/pnasnexus/pgac039
arXiv: 2104.15079