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. 109(5), 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, Lemoine P, Raveau B, Guilmeau E, Chen Y. 2024. Pushing thermal conductivity to its lower limit in crystals with simple structures. Nature Communications. 15, 3007.
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, Zeng Z, Wu X, Zhou W, Xiong S, Chen S, 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. 135(16), 161101.
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. 14, 1104.
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 JT. 2023. Physics-inspired machine learning of localized intensive properties. Chemical Science.
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. 158(16), 161101.
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 JA. 2023. Ab initio calculation of the reflectivity of molecular fluids under shock compression. Physical Review B. 107(13), 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 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.
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. 145(27), 14894–14902.
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, 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.
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. 108(17), 174302.
LibreCat: https://research-explorer.ista.ac.at/record/14605
DOI: 10.1103/PhysRevB.108.174302

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.
LibreCat: https://research-explorer.ista.ac.at/record/14603
DOI: 10.1063/5.0173341
arXiv: 2308.10886

Cheng B. 2023. BingqingCheng/solubility: .0, Zenodo,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. 14, 6131.
LibreCat: https://research-explorer.ista.ac.at/record/14425
DOI: 10.1038/s41467-023-41865-8
WoS: 001084354900008
PMID: 37783698
arXiv: 2303.07433

Lee JG, Pickard CJ, Cheng B. 2022. High-pressure phase behaviors of titanium dioxide revealed by a -learning potential. The Journal of chemical physics. 156(7), 074106.
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. 13, 4707.
LibreCat: https://research-explorer.ista.ac.at/record/11937
DOI: 10.1038/s41467-022-32374-1
WoS: 000838655300022
PMID: 35948550

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.
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. 157(12), 121101.
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. 1(2), pg.
LibreCat: https://research-explorer.ista.ac.at/record/9695
DOI: 10.1093/pnasnexus/pgac039
arXiv: 2104.15079