R. Cheng, Z. Zeng, C. Wang, N. Ouyang, and Y. Chen, “Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxX-type perovskites,” Physical Review B, vol. 109, no. 5. American Physical Society, 2024.
LibreCat: https://research-explorer.ista.ac.at/record/15052
DOI: 10.1103/physrevb.109.054305

Z. Zeng et al., “Pushing thermal conductivity to its lower limit in crystals with simple structures,” Nature Communications, vol. 15. Springer Nature, 2024.
LibreCat: https://research-explorer.ista.ac.at/record/15311
DOI: 10.1038/s41467-024-46799-3
arXiv: 2310.01838

H. Dong 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, vol. 135, no. 16. AIP Publishing, 2024.
LibreCat: https://research-explorer.ista.ac.at/record/15359
DOI: 10.1063/5.0200833
arXiv: 2401.16249

B. Cheng, S. Hamel, and M. Bethkenhagen, “Thermodynamics of diamond formation from hydrocarbon mixtures in planets,” Nature Communications, vol. 14. Springer Nature, 2023.
LibreCat: https://research-explorer.ista.ac.at/record/12702
DOI: 10.1038/s41467-023-36841-1
WoS: 000939678300002
PMID: 36843123

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

R. Schmid and B. Cheng, “Computing chemical potentials of adsorbed or confined fluids,” The Journal of Chemical Physics, vol. 158, no. 16. AIP Publishing, 2023.
LibreCat: https://research-explorer.ista.ac.at/record/12912
DOI: 10.1063/5.0146711
WoS: 001010676000010
PMID: 37093149
arXiv: 2302.01297

M. French, M. Bethkenhagen, A. Ravasio, and J. A. Hernandez, “Ab initio calculation of the reflectivity of molecular fluids under shock compression,” Physical Review B, vol. 107, no. 13. American Physical Society, 2023.
LibreCat: https://research-explorer.ista.ac.at/record/13039
DOI: 10.1103/PhysRevB.107.134109
WoS: 000974672600001

M. Schörner et al., “X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula,” Physical Review E, vol. 107, no. 6. American Physical Society, 2023.
LibreCat: https://research-explorer.ista.ac.at/record/13231
DOI: 10.1103/PhysRevE.107.065207
WoS: 001020265000002
arXiv: 2301.01545

R. Bunting, F. Wodaczek, T. Torabi, and B. Cheng, “Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane,” Journal of the American Chemical Society, vol. 145, no. 27. American Chemical Society, pp. 14894–14902, 2023.
LibreCat: https://research-explorer.ista.ac.at/record/13216
DOI: 10.1021/jacs.3c04030
WoS: 001020623900001
PMID: 37390457

J.-A. Hernandez et al., “Melting curve of superionic ammonia at planetary interior conditions,” Nature Physics, vol. 19. Springer Nature, pp. 1280–1285, 2023.
LibreCat: https://research-explorer.ista.ac.at/record/13118
DOI: 10.1038/s41567-023-02074-8
WoS: 000996921200001

N. Ouyang, Z. Zeng, C. Wang, Q. Wang, and Y. Chen, “Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I),” Physical Review B, vol. 108, no. 17. American Physical Society, 2023.
LibreCat: https://research-explorer.ista.ac.at/record/14605
DOI: 10.1103/PhysRevB.108.174302

A. Reinhardt, P. Y. Chew, and B. Cheng, “A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals,” Journal of Chemical Physics, vol. 159, no. 18. AIP Publishing, 2023.
LibreCat: https://research-explorer.ista.ac.at/record/14603
DOI: 10.1063/5.0173341
arXiv: 2308.10886

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

Z. Zeng et al., “Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations,” Nature Communications, vol. 14. Springer Nature, 2023.
LibreCat: https://research-explorer.ista.ac.at/record/14425
DOI: 10.1038/s41467-023-41865-8
WoS: 001084354900008
PMID: 37783698
arXiv: 2303.07433

J. G. Lee, C. J. Pickard, and B. Cheng, “High-pressure phase behaviors of titanium dioxide revealed by a -learning potential,” The Journal of chemical physics, vol. 156, no. 7. AIP Publishing, 2022.
LibreCat: https://research-explorer.ista.ac.at/record/10827
DOI: 10.1063/5.0079844
WoS: 000796704500014
arXiv: 2111.12968

A. Reinhardt, M. Bethkenhagen, F. Coppari, M. Millot, S. Hamel, and B. Cheng, “Thermodynamics of high-pressure ice phases explored with atomistic simulations,” Nature Communications, vol. 13. Springer Nature, 2022.
LibreCat: https://research-explorer.ista.ac.at/record/11937
DOI: 10.1038/s41467-022-32374-1
WoS: 000838655300022
PMID: 35948550

C. Poelking, F. A. Faber, and B. Cheng, “BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale,” Machine Learning: Science and Technology, vol. 3, no. 4. IOP Publishing, 2022.
LibreCat: https://research-explorer.ista.ac.at/record/12128
DOI: 10.1088/2632-2153/ac4d11
WoS: 000886534000001

B. Cheng, “Computing chemical potentials of solutions from structure factors,” The Journal of Chemical Physics, vol. 157, no. 12. AIP Publishing, 2022.
LibreCat: https://research-explorer.ista.ac.at/record/12249
DOI: 10.1063/5.0107059
WoS: 000862856000003

A. Glielmo, C. Zeni, B. Cheng, G. Csanyi, and A. Laio, “Ranking the information content of distance measures,” PNAS Nexus, vol. 1, no. 2. Oxford Academic, 2022.
LibreCat: https://research-explorer.ista.ac.at/record/9695
DOI: 10.1093/pnasnexus/pgac039
arXiv: 2104.15079