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 .
LibreCat: https://research-explorer.ista.ac.at/record/15052
DOI: 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 .
LibreCat: https://research-explorer.ista.ac.at/record/15311
DOI: 10.1038/s41467-024-46799-3
arXiv: 2310.01838

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 .
LibreCat: https://research-explorer.ista.ac.at/record/15359
DOI: 10.1063/5.0200833
arXiv: 2401.16249

Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.”https://doi.org/10.1063/5.0217232__Journal of Chemical Physics. AIP Publishing, 2024.https://doi.org/10.1063/5.0217232 .
LibreCat: https://research-explorer.ista.ac.at/record/17278
DOI: 10.1063/5.0217232
arXiv: 2405.02216

Cheng, Bingqing. “Cartesian Atomic Cluster Expansion for Machine Learning Interatomic Potentials.”https://doi.org/10.1038/s41524-024-01332-4__Npj Computational Materials. Springer Nature, 2024.https://doi.org/10.1038/s41524-024-01332-4 .
LibreCat: https://research-explorer.ista.ac.at/record/17322
DOI: 10.1038/s41524-024-01332-4
arXiv: 2402.07472

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 .
LibreCat: https://research-explorer.ista.ac.at/record/12702
DOI: 10.1038/s41467-023-36841-1
WoS: 000939678300002
PMID: 36843123

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 .
LibreCat: https://research-explorer.ista.ac.at/record/12879
DOI: 10.1039/d3sc00841j
WoS: 000971508100001

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 .
LibreCat: https://research-explorer.ista.ac.at/record/12912
DOI: 10.1063/5.0146711
WoS: 001010676000010
PMID: 37093149
arXiv: 2302.01297

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 .
LibreCat: https://research-explorer.ista.ac.at/record/13039
DOI: 10.1103/PhysRevB.107.134109
WoS: 000974672600001

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 .
LibreCat: https://research-explorer.ista.ac.at/record/13231
DOI: 10.1103/PhysRevE.107.065207
WoS: 001020265000002
arXiv: 2301.01545

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 .
LibreCat: https://research-explorer.ista.ac.at/record/13216
DOI: 10.1021/jacs.3c04030
WoS: 001020623900001
PMID: 37390457

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 .
LibreCat: https://research-explorer.ista.ac.at/record/14605
DOI: 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 .
LibreCat: https://research-explorer.ista.ac.at/record/14603
DOI: 10.1063/5.0173341
arXiv: 2308.10886

Cheng, Bingqing. “BingqingCheng/Solubility: .0.”https://doi.org/10.5281/ZENODO.8398094__Zenodo, 2023.https://doi.org/10.5281/ZENODO.8398094 .
LibreCat: https://research-explorer.ista.ac.at/record/14619
DOI: 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 .
LibreCat: https://research-explorer.ista.ac.at/record/14425
DOI: 10.1038/s41467-023-41865-8
WoS: 001084354900008
PMID: 37783698
arXiv: 2303.07433

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 .
LibreCat: https://research-explorer.ista.ac.at/record/13118
DOI: 10.1038/s41567-023-02074-8
WoS: 000996921200001

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 .
LibreCat: https://research-explorer.ista.ac.at/record/10827
DOI: 10.1063/5.0079844
WoS: 000796704500014
arXiv: 2111.12968

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 .
LibreCat: https://research-explorer.ista.ac.at/record/11937
DOI: 10.1038/s41467-022-32374-1
WoS: 000838655300022
PMID: 35948550

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 .
LibreCat: https://research-explorer.ista.ac.at/record/12128
DOI: 10.1088/2632-2153/ac4d11
WoS: 000886534000001

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 .
LibreCat: https://research-explorer.ista.ac.at/record/12249
DOI: 10.1063/5.0107059
WoS: 000862856000003

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 .
LibreCat: https://research-explorer.ista.ac.at/record/9695
DOI: 10.1093/pnasnexus/pgac039
arXiv: 2104.15079