Cheng R, Zeng Z, Wang C, Ouyang N, Chen Y. Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxX-type perovskites. Physical Review B. 2024;109(5). doi:10.1103/physrevb.109.054305

Zeng Z, Shen X, Cheng R, et al. Pushing thermal conductivity to its lower limit in crystals with simple structures. Nature Communications. 2024;15(1). doi:10.1038/s41467-024-46799-3

Cheng B, Hamel S, Bethkenhagen M. Thermodynamics of diamond formation from hydrocarbon mixtures in planets. Nature Communications. 2023;14. doi:10.1038/s41467-023-36841-1

Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. Physics-inspired machine learning of localized intensive properties. Chemical Science. 2023. doi:10.1039/d3sc00841j

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

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

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

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

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

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

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

Cheng B. BingqingCheng/solubility: .0. 2023. 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

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

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

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

Cheng B. Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. 2022;157(12). doi:10.1063/5.0107059