Cheng, Ruihuan, Zezhu Zeng, Chen Wang, Niuchang Ouyang, and Yue Chen. “Impact of Strain-Insensitive Low-Frequency Phonon Modes on Lattice Thermal Transport in AxX-Type Perovskites.”https://doi.org/10.1103/physrevb.109.054305__Physical Review B. American Physical Society, 2024.https://doi.org/10.1103/physrevb.109.054305 .

Zeng, Zezhu, Xingchen Shen, Ruihuan Cheng, Olivier Perez, Niuchang Ouyang, Zheyong Fan, Pierric Lemoine, Bernard Raveau, Emmanuel Guilmeau, and Yue Chen. “Pushing Thermal Conductivity to Its Lower Limit in Crystals with Simple Structures.”https://doi.org/10.1038/s41467-024-46799-3__Nature Communications. Springer Nature, 2024.https://doi.org/10.1038/s41467-024-46799-3 .

Dong, Haikuan, Yongbo Shi, Penghua Ying, Ke Xu, Ting Liang, Yanzhou Wang, Zezhu Zeng, et al. “Molecular Dynamics Simulations of Heat Transport Using Machine-Learned Potentials: A Mini-Review and Tutorial on GPUMD with Neuroevolution Potentials.”https://doi.org/10.1063/5.0200833__Journal of Applied Physics. AIP Publishing, 2024.https://doi.org/10.1063/5.0200833 .

Cheng, Bingqing, Sebastien Hamel, and Mandy Bethkenhagen. “Thermodynamics of Diamond Formation from Hydrocarbon Mixtures in Planets.”https://doi.org/10.1038/s41467-023-36841-1__Nature Communications. Springer Nature, 2023.https://doi.org/10.1038/s41467-023-36841-1 .

Chen, Ke, Christian Kunkel, Bingqing Cheng, Karsten Reuter, and Johannes T. Margraf. “Physics-Inspired Machine Learning of Localized Intensive Properties.”https://doi.org/10.1039/d3sc00841j__Chemical Science. Royal Society of Chemistry, 2023.https://doi.org/10.1039/d3sc00841j .

Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.”https://doi.org/10.1063/5.0146711__The Journal of Chemical Physics. AIP Publishing, 2023.https://doi.org/10.1063/5.0146711 .

French, Martin, Mandy Bethkenhagen, Alessandra Ravasio, and Jean Alexis Hernandez. “Ab Initio Calculation of the Reflectivity of Molecular Fluids under Shock Compression.”https://doi.org/10.1103/PhysRevB.107.134109__Physical Review B. American Physical Society, 2023.https://doi.org/10.1103/PhysRevB.107.134109 .

Schörner, Maximilian, Mandy Bethkenhagen, Tilo Döppner, Dominik Kraus, Luke B. Fletcher, Siegfried H. Glenzer, and Ronald Redmer. “X-Ray Thomson Scattering Spectra from Density Functional Theory Molecular Dynamics Simulations Based on a Modified Chihara Formula.”https://doi.org/10.1103/PhysRevE.107.065207__Physical Review E. American Physical Society, 2023.https://doi.org/10.1103/PhysRevE.107.065207 .

Bunting, Rhys, Felix Wodaczek, Tina Torabi, and Bingqing Cheng. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.”https://doi.org/10.1021/jacs.3c04030__Journal of the American Chemical Society. American Chemical Society, 2023.https://doi.org/10.1021/jacs.3c04030 .

Hernandez, J.-A., Mandy Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix, F. Datchi, M. Guarguaglini, et al. “Melting Curve of Superionic Ammonia at Planetary Interior Conditions.”https://doi.org/10.1038/s41567-023-02074-8__Nature Physics. Springer Nature, 2023.https://doi.org/10.1038/s41567-023-02074-8 .

Ouyang, Niuchang, Zezhu Zeng, Chen Wang, Qi Wang, and Yue Chen. “Role of High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide AgX (X=Cl,Br, I).”https://doi.org/10.1103/PhysRevB.108.174302__Physical Review B. American Physical Society, 2023.https://doi.org/10.1103/PhysRevB.108.174302 .

Reinhardt, Aleks, Pin Yu Chew, and Bingqing Cheng. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.”https://doi.org/10.1063/5.0173341__Journal of Chemical Physics. AIP Publishing, 2023.https://doi.org/10.1063/5.0173341 .

Cheng, Bingqing. “BingqingCheng/Solubility: .0.”https://doi.org/10.5281/ZENODO.8398094__Zenodo, 2023.https://doi.org/10.5281/ZENODO.8398094 .

Zeng, Zezhu, Felix Wodaczek, Keyang Liu, Frederick Stein, Jürg Hutter, Ji Chen, and Bingqing Cheng. “Mechanistic Insight on Water Dissociation on Pristine Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.”https://doi.org/10.1038/s41467-023-41865-8__Nature Communications. Springer Nature, 2023.https://doi.org/10.1038/s41467-023-41865-8 .

Lee, Jacob G., Chris J. Pickard, and Bingqing Cheng. “High-Pressure Phase Behaviors of Titanium Dioxide Revealed by a -Learning Potential.”https://doi.org/10.1063/5.0079844__The Journal of Chemical Physics. AIP Publishing, 2022.https://doi.org/10.1063/5.0079844 .

Reinhardt, Aleks, Mandy Bethkenhagen, Federica Coppari, Marius Millot, Sebastien Hamel, and Bingqing Cheng. “Thermodynamics of High-Pressure Ice Phases Explored with Atomistic Simulations.”https://doi.org/10.1038/s41467-022-32374-1__Nature Communications. Springer Nature, 2022.https://doi.org/10.1038/s41467-022-32374-1 .

Poelking, Carl, Felix A Faber, and Bingqing Cheng. “BenchML: An Extensible Pipelining Framework for Benchmarking Representations of Materials and Molecules at Scale.”https://doi.org/10.1088/2632-2153/ac4d11__Machine Learning: Science and Technology. IOP Publishing, 2022.https://doi.org/10.1088/2632-2153/ac4d11 .

Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure Factors.”https://doi.org/10.1063/5.0107059__The Journal of Chemical Physics. AIP Publishing, 2022.https://doi.org/10.1063/5.0107059 .

Glielmo, Aldo, Claudio Zeni, Bingqing Cheng, Gabor Csanyi, and Alessandro Laio. “Ranking the Information Content of Distance Measures.”https://doi.org/10.1093/pnasnexus/pgac039__PNAS Nexus. Oxford Academic, 2022.https://doi.org/10.1093/pnasnexus/pgac039 .