Cheng, Ruihuan, et al. “Impact of Strain-Insensitive Low-Frequency Phonon Modes on Lattice Thermal Transport in AxX-Type Perovskites.”10.1103/physrevb.109.054305__Physical Review B, vol. 109, no. 5, 054305, American Physical Society, 2024, doi:10.1103/physrevb.109.054305.
LibreCat: https://research-explorer.ista.ac.at/record/15052
DOI: 10.1103/physrevb.109.054305

Cheng, Bingqing, et al. “Thermodynamics of Diamond Formation from Hydrocarbon Mixtures in Planets.”10.1038/s41467-023-36841-1__Nature Communications, vol. 14, 1104, Springer Nature, 2023, doi: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, et al. “Physics-Inspired Machine Learning of Localized Intensive Properties.”10.1039/d3sc00841j__Chemical Science, Royal Society of Chemistry, 2023, doi: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.”10.1063/5.0146711__The Journal of Chemical Physics, vol. 158, no. 16, 161101, AIP Publishing, 2023, 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, Martin, et al. “Ab Initio Calculation of the Reflectivity of Molecular Fluids under Shock Compression.”10.1103/PhysRevB.107.134109__Physical Review B, vol. 107, no. 13, 134109, American Physical Society, 2023, doi:10.1103/PhysRevB.107.134109.
LibreCat: https://research-explorer.ista.ac.at/record/13039
DOI: 10.1103/PhysRevB.107.134109
WoS: 000974672600001

Schörner, Maximilian, et al. “X-Ray Thomson Scattering Spectra from Density Functional Theory Molecular Dynamics Simulations Based on a Modified Chihara Formula.”10.1103/PhysRevE.107.065207__Physical Review E, vol. 107, no. 6, 065207, American Physical Society, 2023, 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, Rhys, et al. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.”10.1021/jacs.3c04030__Journal of the American Chemical Society, vol. 145, no. 27, American Chemical Society, 2023, pp. 14894–902, 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., et al. “Melting Curve of Superionic Ammonia at Planetary Interior Conditions.”10.1038/s41567-023-02074-8__Nature Physics, vol. 19, Springer Nature, 2023, pp. 1280–85, 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, Niuchang, et al. “Role of High-Order Lattice Anharmonicity in the Phonon Thermal Transport of Silver Halide AgX (X=Cl,Br, I).”10.1103/PhysRevB.108.174302__Physical Review B, vol. 108, no. 17, 174302, American Physical Society, 2023, doi:10.1103/PhysRevB.108.174302.
LibreCat: https://research-explorer.ista.ac.at/record/14605
DOI: 10.1103/PhysRevB.108.174302

Reinhardt, Aleks, et al. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.”10.1063/5.0173341__Journal of Chemical Physics, vol. 159, no. 18, 184110, AIP Publishing, 2023, doi: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. Zenodo, 2023, doi:10.5281/ZENODO.8398094.
LibreCat: https://research-explorer.ista.ac.at/record/14619
DOI: 10.5281/ZENODO.8398094

Zeng, Zezhu, et al. “Mechanistic Insight on Water Dissociation on Pristine Low-Index TiO2 Surfaces from Machine Learning Molecular Dynamics Simulations.”10.1038/s41467-023-41865-8__Nature Communications, vol. 14, 6131, Springer Nature, 2023, 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, Jacob G., et al. “High-Pressure Phase Behaviors of Titanium Dioxide Revealed by a -Learning Potential.”10.1063/5.0079844__The Journal of Chemical Physics, vol. 156, no. 7, 074106, AIP Publishing, 2022, 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, Aleks, et al. “Thermodynamics of High-Pressure Ice Phases Explored with Atomistic Simulations.”10.1038/s41467-022-32374-1__Nature Communications, vol. 13, 4707, Springer Nature, 2022, 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, Carl, et al. “BenchML: An Extensible Pipelining Framework for Benchmarking Representations of Materials and Molecules at Scale.”10.1088/2632-2153/ac4d11__Machine Learning: Science and Technology, vol. 3, no. 4, 040501, IOP Publishing, 2022, doi: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.”10.1063/5.0107059__The Journal of Chemical Physics, vol. 157, no. 12, 121101, AIP Publishing, 2022, doi:10.1063/5.0107059.
LibreCat: https://research-explorer.ista.ac.at/record/12249
DOI: 10.1063/5.0107059
WoS: 000862856000003