Schmid R, Cheng B. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 2023;158(16). doi: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 JA. Ab initio calculation of the reflectivity of molecular fluids under shock compression. Physical Review B. 2023;107(13). doi: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, et al. X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula. Physical Review E. 2023;107(6). doi: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. Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American Chemical Society. 2023;145(27):14894-14902. doi: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, et al. Melting curve of superionic ammonia at planetary interior conditions. Nature Physics. 2023;19:1280-1285. doi: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. Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I). Physical Review B. 2023;108(17). doi:10.1103/PhysRevB.108.174302
LibreCat: https://research-explorer.ista.ac.at/record/14605
DOI: 10.1103/PhysRevB.108.174302

Reinhardt A, Chew PY, Cheng B. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. 2023;159(18). doi:10.1063/5.0173341
LibreCat: https://research-explorer.ista.ac.at/record/14603
DOI: 10.1063/5.0173341
arXiv: 2308.10886

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

Zeng Z, Wodaczek F, Liu K, et al. Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. Nature Communications. 2023;14. doi: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 JG, Pickard CJ, Cheng B. High-pressure phase behaviors of titanium dioxide revealed by a -learning potential. The Journal of chemical physics. 2022;156(7). doi: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. Thermodynamics of high-pressure ice phases explored with atomistic simulations. Nature Communications. 2022;13. doi: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 FA, Cheng B. BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale. Machine Learning: Science and Technology. 2022;3(4). doi:10.1088/2632-2153/ac4d11
LibreCat: https://research-explorer.ista.ac.at/record/12128
DOI: 10.1088/2632-2153/ac4d11
WoS: 000886534000001

Cheng B. Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. 2022;157(12). doi: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. Ranking the information content of distance measures. PNAS Nexus. 2022;1(2). doi:10.1093/pnasnexus/pgac039
LibreCat: https://research-explorer.ista.ac.at/record/9695
DOI: 10.1093/pnasnexus/pgac039
arXiv: 2104.15079