Bingqing Cheng

Cheng Group

47 Publications

Mark all

[47]
2025 | Published | Journal Article | IST-REx-ID: 18820 | OA
Wild, Romina, Felix Wodaczek, Vittorio Del Tatto, Bingqing Cheng, and Alessandro Laio. “Automatic Feature Selection and Weighting in Molecular Systems Using Differentiable Information Imbalance.” Nature Communications. Springer Nature, 2025. https://doi.org/10.1038/s41467-024-55449-7.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[46]
2025 | Published | Journal Article | IST-REx-ID: 19495 | OA
Cheng, Bingqing, Latent Ewald summation for machine learning of long-range interactions. npj Computational Materials 11. 2025
[Published Version] View | Files available | DOI | arXiv
 
[45]
2024 | Published | Journal Article | IST-REx-ID: 17322 | OA
Cheng, Bingqing. “Cartesian Atomic Cluster Expansion for Machine Learning Interatomic Potentials.” Npj Computational Materials. Springer Nature, 2024. https://doi.org/10.1038/s41524-024-01332-4.
[Published Version] View | Files available | DOI | arXiv
 
[44]
2024 | Published | Journal Article | IST-REx-ID: 18952 | OA
Hunnisett LM et al. 2024. The seventh blind test of crystal structure prediction: Structure generation methods. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 80(6), 517–547.
[Published Version] View | Files available | DOI
 
[43]
2024 | Published | Journal Article | IST-REx-ID: 17278 | OA
Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.” Journal of Chemical Physics. AIP Publishing, 2024. https://doi.org/10.1063/5.0217232.
[Preprint] View | Files available | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[42]
2024 | Published | Journal Article | IST-REx-ID: 18452 | OA
Cheng, Bingqing. “Response Matching for Generating Materials and Molecules.” Journal of Chemical Theory and Computation. American Chemical Society, 2024. https://doi.org/10.1021/acs.jctc.4c00998.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[41]
2023 | Published | Journal Article | IST-REx-ID: 13216 | OA
Bunting, Rhys, Felix Wodaczek, Tina Torabi, and Bingqing Cheng. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.” Journal of the American Chemical Society. American Chemical Society, 2023. https://doi.org/10.1021/jacs.3c04030.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[40]
2023 | Published | Journal Article | IST-REx-ID: 12879 | OA
Chen, Ke, Christian Kunkel, Bingqing Cheng, Karsten Reuter, and Johannes T. Margraf. “Physics-Inspired Machine Learning of Localized Intensive Properties.” Chemical Science. Royal Society of Chemistry, 2023. https://doi.org/10.1039/d3sc00841j.
[Published Version] View | Files available | DOI | WoS
 
[39]
2023 | Published | Journal Article | IST-REx-ID: 12912 | OA
Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.” The Journal of Chemical Physics. AIP Publishing, 2023. https://doi.org/10.1063/5.0146711.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 
[38]
2023 | Published | Journal Article | IST-REx-ID: 14425 | OA
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.” Nature Communications. Springer Nature, 2023. https://doi.org/10.1038/s41467-023-41865-8.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 
[37]
2023 | Published | Journal Article | IST-REx-ID: 12702 | OA
Cheng, Bingqing, Sebastien Hamel, and Mandy Bethkenhagen. “Thermodynamics of Diamond Formation from Hydrocarbon Mixtures in Planets.” Nature Communications. Springer Nature, 2023. https://doi.org/10.1038/s41467-023-36841-1.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[36]
2023 | Published | Journal Article | IST-REx-ID: 14603 | OA
Reinhardt, Aleks, Pin Yu Chew, and Bingqing Cheng. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” Journal of Chemical Physics. AIP Publishing, 2023. https://doi.org/10.1063/5.0173341.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[35]
2023 | Research Data Reference | IST-REx-ID: 14619 | OA
Cheng, Bingqing. “BingqingCheng/Solubility: V1.0.” Zenodo, 2023. https://doi.org/10.5281/ZENODO.8398094.
[Published Version] View | Files available | DOI | Download Published Version (ext.)
 
[34]
2022 | Published | Journal Article | IST-REx-ID: 10827 | OA
Lee, Jacob G., Chris J. Pickard, and Bingqing Cheng. “High-Pressure Phase Behaviors of Titanium Dioxide Revealed by a Δ-Learning Potential.” The Journal of Chemical Physics. AIP Publishing, 2022. https://doi.org/10.1063/5.0079844.
[Preprint] View | DOI | Download Preprint (ext.) | WoS | arXiv
 
[33]
2022 | Published | Journal Article | IST-REx-ID: 11937 | OA
Reinhardt, Aleks, Mandy Bethkenhagen, Federica Coppari, Marius Millot, Sebastien Hamel, and Bingqing Cheng. “Thermodynamics of High-Pressure Ice Phases Explored with Atomistic Simulations.” Nature Communications. Springer Nature, 2022. https://doi.org/10.1038/s41467-022-32374-1.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[32]
2022 | Published | Journal Article | IST-REx-ID: 12128 | OA
Poelking, Carl, Felix A Faber, and Bingqing Cheng. “BenchML: An Extensible Pipelining Framework for Benchmarking Representations of Materials and Molecules at Scale.” Machine Learning: Science and Technology. IOP Publishing, 2022. https://doi.org/10.1088/2632-2153/ac4d11.
[Published Version] View | Files available | DOI | WoS
 
[31]
2022 | Published | Journal Article | IST-REx-ID: 12249 | OA
Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure Factors.” The Journal of Chemical Physics. AIP Publishing, 2022. https://doi.org/10.1063/5.0107059.
[Published Version] View | Files available | DOI | WoS
 
[30]
2022 | Published | Journal Article | IST-REx-ID: 9695 | OA
Glielmo, Aldo, Ranking the information content of distance measures. PNAS Nexus 1 (2). 2022
[Published Version] View | Files available | DOI | arXiv
 
[29]
2021 | Published | Journal Article | IST-REx-ID: 9669 | OA
Reinhardt, Aleks, and Bingqing Cheng. “Quantum-Mechanical Exploration of the Phase Diagram of Water.” Nature Communications. Springer Nature, 2021. https://doi.org/10.1038/s41467-020-20821-w.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[28]
2021 | Submitted | Preprint | IST-REx-ID: 9696 | OA
Cheng, Bingqing, Mandy Bethkenhagen, Chris J. Pickard, and Sebastien Hamel. “Predicting the Phase Behaviors of Superionic Water at Planetary Conditions.” ArXiv, n.d.
[Preprint] View | Download Preprint (ext.) | arXiv
 
[27]
2021 | Published | Journal Article | IST-REx-ID: 9698 | OA
Keith, John A., Valentin Valentin Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus-Robert Müller, and Alexandre Tkatchenko. “Combining Machine Learning and Computational Chemistry for Predictive Insights into Chemical Systems.” Chemical Reviews. American Chemical Society, 2021. https://doi.org/10.1021/acs.chemrev.1c00107.
[Published Version] View | DOI | Download Published Version (ext.) | arXiv
 
[26]
2020 | Published | Journal Article | IST-REx-ID: 9658 | OA
Cheng, Bingqing, Michele Ceriotti, and Gareth A. Tribello. “Classical Nucleation Theory Predicts the Shape of the Nucleus in Homogeneous Solidification.” The Journal of Chemical Physics. AIP Publishing, 2020. https://doi.org/10.1063/1.5134461.
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[25]
2020 | Published | Journal Article | IST-REx-ID: 9664 | OA
Cheng, Bingqing, and Daan Frenkel. “Computing the Heat Conductivity of Fluids from Density Fluctuations.” Physical Review Letters. American Physical Society, 2020. https://doi.org/10.1103/physrevlett.125.130602.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[24]
2020 | Published | Journal Article | IST-REx-ID: 9666 | OA
Reinhardt, Aleks, Chris J. Pickard, and Bingqing Cheng. “Predicting the Phase Diagram of Titanium Dioxide with Random Search and Pattern Recognition.” Physical Chemistry Chemical Physics. Royal Society of Chemistry, 2020. https://doi.org/10.1039/d0cp02513e.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[23]
2020 | Published | Journal Article | IST-REx-ID: 9671 | OA
Monserrat, Bartomeu, Jan Gerit Brandenburg, Edgar A. Engel, and Bingqing Cheng. “Liquid Water Contains the Building Blocks of Diverse Ice Phases.” Nature Communications. Springer Nature, 2020. https://doi.org/10.1038/s41467-020-19606-y.
[Published Version] View | Files available | DOI
 
[22]
2020 | Published | Journal Article | IST-REx-ID: 9675
Cheng, Bingqing, Ryan-Rhys Griffiths, Simon Wengert, Christian Kunkel, Tamas Stenczel, Bonan Zhu, Volker L. Deringer, et al. “Mapping Materials and Molecules.” Accounts of Chemical Research. American Chemical Society, 2020. https://doi.org/10.1021/acs.accounts.0c00403.
View | DOI | PubMed | Europe PMC
 
[21]
2020 | Published | Journal Article | IST-REx-ID: 9685 | OA
Cheng, Bingqing, Guglielmo Mazzola, Chris J. Pickard, and Michele Ceriotti. “Evidence for Supercritical Behaviour of High-Pressure Liquid Hydrogen.” Nature. Springer Nature, 2020. https://doi.org/10.1038/s41586-020-2677-y.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[20]
2020 | Submitted | Preprint | IST-REx-ID: 9699 | OA
Monserrat, Bartomeu, Jan Gerit Brandenburg, Edgar A. Engel, and Bingqing Cheng. “Extracting Ice Phases from Liquid Water: Why a Machine-Learning Water Model Generalizes so Well.” ArXiv, n.d. https://doi.org/10.48550/arXiv.2006.13316.
[Submitted Version] View | DOI | Download Submitted Version (ext.) | arXiv
 
[19]
2019 | Published | Journal Article | IST-REx-ID: 9677 | OA
Kapil V, Rossi M, Marsalek O, Petraglia R, Litman Y, Spura T, Cheng B, Cuzzocrea A, Meißner RH, Wilkins DM, Helfrecht BA, Juda P, Bienvenue SP, Fang W, Kessler J, Poltavsky I, Vandenbrande S, Wieme J, Corminboeuf C, Kühne TD, Manolopoulos DE, Markland TE, Richardson JO, Tkatchenko A, Tribello GA, Van Speybroeck V, Ceriotti M. 2019. i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications. 236, 214–223.
[Preprint] View | DOI | Download Preprint (ext.) | arXiv
 
[18]
2019 | Published | Journal Article | IST-REx-ID: 9680 | OA
Giberti, F., Bingqing Cheng, G. A. Tribello, and M. Ceriotti. “Iterative Unbiasing of Quasi-Equilibrium Sampling.” Journal of Chemical Theory and Computation. American Chemical Society, 2019. https://doi.org/10.1021/acs.jctc.9b00907.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[17]
2019 | Published | Journal Article | IST-REx-ID: 9689 | OA
Cheng, Bingqing, Edgar A. Engel, Jörg Behler, Christoph Dellago, and Michele Ceriotti. “Ab Initio Thermodynamics of Liquid and Solid Water.” Proceedings of the National Academy of Sciences. National Academy of Sciences, 2019. https://doi.org/10.1073/pnas.1815117116.
[Published Version] View | DOI | Download Published Version (ext.) | PubMed | Europe PMC | arXiv
 
[16]
2018 | Published | Journal Article | IST-REx-ID: 9659 | OA
Cheng, Bingqing, and Michele Ceriotti. “Communication: Computing the Tolman Length for Solid-Liquid Interfaces.” The Journal of Chemical Physics. AIP Publishing, 2018. https://doi.org/10.1063/1.5038396.
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[15]
2018 | Published | Journal Article | IST-REx-ID: 9665 | OA
Cheng, Bingqing, Anthony T. Paxton, and Michele Ceriotti. “Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations.” Physical Review Letters. American Physical Society, 2018. https://doi.org/10.1103/physrevlett.120.225901.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[14]
2018 | Published | Journal Article | IST-REx-ID: 9668 | OA
Cheng, Bingqing, Christoph Dellago, and Michele Ceriotti. “Theoretical Prediction of the Homogeneous Ice Nucleation Rate: Disentangling Thermodynamics and Kinetics.” Physical Chemistry Chemical Physics. Royal Society of Chemistry, 2018. https://doi.org/10.1039/c8cp04561e.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[13]
2018 | Published | Journal Article | IST-REx-ID: 9687 | OA
Cheng, Bingqing, and Michele Ceriotti. “Computing the Absolute Gibbs Free Energy in Atomistic Simulations: Applications to Defects in Solids.” Physical Review B. American Physical Society, 2018. https://doi.org/10.1103/physrevb.97.054102.
[Preprint] View | DOI | Download Preprint (ext.) | arXiv
 
[12]
2017 | Published | Journal Article | IST-REx-ID: 9660 | OA
Cheng, Bingqing, Gareth A. Tribello, and Michele Ceriotti. “The Gibbs Free Energy of Homogeneous Nucleation: From Atomistic Nuclei to the Planar Limit.” The Journal of Chemical Physics. AIP Publishing, 2017. https://doi.org/10.1063/1.4997180.
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[11]
2017 | Published | Journal Article | IST-REx-ID: 9661 | OA
Cheng, Bingqing, and Michele Ceriotti. “Bridging the Gap between Atomistic and Macroscopic Models of Homogeneous Nucleation.” The Journal of Chemical Physics. AIP Publishing, 2017. https://doi.org/10.1063/1.4973883.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[10]
2016 | Published | Journal Article | IST-REx-ID: 9681
Cheng, Bingqing, Jörg Behler, and Michele Ceriotti. “Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link between Experiments.” The Journal of Physical Chemistry Letters. American Chemical Society, 2016. https://doi.org/10.1021/acs.jpclett.6b00729.
View | DOI | PubMed | Europe PMC
 
[9]
2015 | Published | Journal Article | IST-REx-ID: 9673
Leung, H.S., P.S.S. Leung, Bingqing Cheng, and A.H.W. Ngan. “A New Dislocation-Density-Function Dynamics Scheme for Computational Crystal Plasticity by Explicit Consideration of Dislocation Elastic Interactions.” International Journal of Plasticity. Elsevier, 2015. https://doi.org/10.1016/j.ijplas.2014.09.009.
View | DOI
 
[8]
2015 | Published | Journal Article | IST-REx-ID: 9684
Leung, P S S, H S Leung, Bingqing Cheng, and A H W Ngan. “Size Dependence of Yield Strength Simulated by a Dislocation-Density Function Dynamics Approach.” Modelling and Simulation in Materials Science and Engineering. IOP Publishing, 2015. https://doi.org/10.1088/0965-0393/23/3/035001.
View | DOI
 
[7]
2015 | Published | Journal Article | IST-REx-ID: 9688 | OA
Cheng, Bingqing, Gareth A. Tribello, and Michele Ceriotti. “Solid-Liquid Interfacial Free Energy out of Equilibrium.” Physical Review B - Condensed Matter and Materials Physics. American Physical Society, 2015. https://doi.org/10.1103/physrevb.92.180102.
[Preprint] View | DOI | Download Preprint (ext.) | arXiv
 
[6]
2014 | Published | Journal Article | IST-REx-ID: 9662 | OA
Cheng, Bingqing, and Michele Ceriotti. “Direct Path Integral Estimators for Isotope Fractionation Ratios.” The Journal of Chemical Physics. AIP Publishing, 2014. https://doi.org/10.1063/1.4904293.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[5]
2014 | Published | Journal Article | IST-REx-ID: 9686
Cheng, Bingqing, H.S. Leung, and A.H.W. Ngan. “Strength of Metals under Vibrations – Dislocation-Density-Function Dynamics Simulations.” Philosophical Magazine. Taylor & Francis, 2014. https://doi.org/10.1080/14786435.2014.897008.
View | DOI
 
[4]
2013 | Published | Journal Article | IST-REx-ID: 9663 | OA
Cheng, Bingqing, and Alfonso H. W. Ngan. “Thermally Induced Solid-Solid Structural Transition of Copper Nanoparticles through Direct Geometrical Conversion.” The Journal of Chemical Physics. AIP Publishing, 2013. https://doi.org/10.1063/1.4802025.
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC
 
[3]
2013 | Published | Journal Article | IST-REx-ID: 9674
Cheng, Bingqing, and Alfonso H.W. Ngan. “The Crystal Structures of Sintered Copper Nanoparticles: A Molecular Dynamics Study.” International Journal of Plasticity. Elsevier, 2013. https://doi.org/10.1016/j.ijplas.2013.01.006.
View | DOI
 
[2]
2013 | Published | Journal Article | IST-REx-ID: 9676
Cheng, Bingqing, and Alfonso H.W. Ngan. “The Sintering and Densification Behaviour of Many Copper Nanoparticles: A Molecular Dynamics Study.” Computational Materials Science. Elsevier, 2013. https://doi.org/10.1016/j.commatsci.2013.03.014.
View | DOI
 
[1]
2013 | Published | Journal Article | IST-REx-ID: 9682
Cheng, Bingqing, and Alfonso H.W. Ngan. “Crystal Plasticity of Cu Nanocrystals during Collision.” Materials Science and Engineering: A. Elsevier, 2013. https://doi.org/10.1016/j.msea.2013.07.065.
View | DOI
 
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47 Publications

Mark all

[47]
2025 | Published | Journal Article | IST-REx-ID: 18820 | OA
Wild, Romina, Felix Wodaczek, Vittorio Del Tatto, Bingqing Cheng, and Alessandro Laio. “Automatic Feature Selection and Weighting in Molecular Systems Using Differentiable Information Imbalance.” Nature Communications. Springer Nature, 2025. https://doi.org/10.1038/s41467-024-55449-7.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[46]
2025 | Published | Journal Article | IST-REx-ID: 19495 | OA
Cheng, Bingqing, Latent Ewald summation for machine learning of long-range interactions. npj Computational Materials 11. 2025
[Published Version] View | Files available | DOI | arXiv
 
[45]
2024 | Published | Journal Article | IST-REx-ID: 17322 | OA
Cheng, Bingqing. “Cartesian Atomic Cluster Expansion for Machine Learning Interatomic Potentials.” Npj Computational Materials. Springer Nature, 2024. https://doi.org/10.1038/s41524-024-01332-4.
[Published Version] View | Files available | DOI | arXiv
 
[44]
2024 | Published | Journal Article | IST-REx-ID: 18952 | OA
Hunnisett LM et al. 2024. The seventh blind test of crystal structure prediction: Structure generation methods. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 80(6), 517–547.
[Published Version] View | Files available | DOI
 
[43]
2024 | Published | Journal Article | IST-REx-ID: 17278 | OA
Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.” Journal of Chemical Physics. AIP Publishing, 2024. https://doi.org/10.1063/5.0217232.
[Preprint] View | Files available | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[42]
2024 | Published | Journal Article | IST-REx-ID: 18452 | OA
Cheng, Bingqing. “Response Matching for Generating Materials and Molecules.” Journal of Chemical Theory and Computation. American Chemical Society, 2024. https://doi.org/10.1021/acs.jctc.4c00998.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[41]
2023 | Published | Journal Article | IST-REx-ID: 13216 | OA
Bunting, Rhys, Felix Wodaczek, Tina Torabi, and Bingqing Cheng. “Reactivity of Single-Atom Alloy Nanoparticles: Modeling the Dehydrogenation of Propane.” Journal of the American Chemical Society. American Chemical Society, 2023. https://doi.org/10.1021/jacs.3c04030.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[40]
2023 | Published | Journal Article | IST-REx-ID: 12879 | OA
Chen, Ke, Christian Kunkel, Bingqing Cheng, Karsten Reuter, and Johannes T. Margraf. “Physics-Inspired Machine Learning of Localized Intensive Properties.” Chemical Science. Royal Society of Chemistry, 2023. https://doi.org/10.1039/d3sc00841j.
[Published Version] View | Files available | DOI | WoS
 
[39]
2023 | Published | Journal Article | IST-REx-ID: 12912 | OA
Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.” The Journal of Chemical Physics. AIP Publishing, 2023. https://doi.org/10.1063/5.0146711.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 
[38]
2023 | Published | Journal Article | IST-REx-ID: 14425 | OA
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.” Nature Communications. Springer Nature, 2023. https://doi.org/10.1038/s41467-023-41865-8.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 
[37]
2023 | Published | Journal Article | IST-REx-ID: 12702 | OA
Cheng, Bingqing, Sebastien Hamel, and Mandy Bethkenhagen. “Thermodynamics of Diamond Formation from Hydrocarbon Mixtures in Planets.” Nature Communications. Springer Nature, 2023. https://doi.org/10.1038/s41467-023-36841-1.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[36]
2023 | Published | Journal Article | IST-REx-ID: 14603 | OA
Reinhardt, Aleks, Pin Yu Chew, and Bingqing Cheng. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” Journal of Chemical Physics. AIP Publishing, 2023. https://doi.org/10.1063/5.0173341.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[35]
2023 | Research Data Reference | IST-REx-ID: 14619 | OA
Cheng, Bingqing. “BingqingCheng/Solubility: V1.0.” Zenodo, 2023. https://doi.org/10.5281/ZENODO.8398094.
[Published Version] View | Files available | DOI | Download Published Version (ext.)
 
[34]
2022 | Published | Journal Article | IST-REx-ID: 10827 | OA
Lee, Jacob G., Chris J. Pickard, and Bingqing Cheng. “High-Pressure Phase Behaviors of Titanium Dioxide Revealed by a Δ-Learning Potential.” The Journal of Chemical Physics. AIP Publishing, 2022. https://doi.org/10.1063/5.0079844.
[Preprint] View | DOI | Download Preprint (ext.) | WoS | arXiv
 
[33]
2022 | Published | Journal Article | IST-REx-ID: 11937 | OA
Reinhardt, Aleks, Mandy Bethkenhagen, Federica Coppari, Marius Millot, Sebastien Hamel, and Bingqing Cheng. “Thermodynamics of High-Pressure Ice Phases Explored with Atomistic Simulations.” Nature Communications. Springer Nature, 2022. https://doi.org/10.1038/s41467-022-32374-1.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[32]
2022 | Published | Journal Article | IST-REx-ID: 12128 | OA
Poelking, Carl, Felix A Faber, and Bingqing Cheng. “BenchML: An Extensible Pipelining Framework for Benchmarking Representations of Materials and Molecules at Scale.” Machine Learning: Science and Technology. IOP Publishing, 2022. https://doi.org/10.1088/2632-2153/ac4d11.
[Published Version] View | Files available | DOI | WoS
 
[31]
2022 | Published | Journal Article | IST-REx-ID: 12249 | OA
Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure Factors.” The Journal of Chemical Physics. AIP Publishing, 2022. https://doi.org/10.1063/5.0107059.
[Published Version] View | Files available | DOI | WoS
 
[30]
2022 | Published | Journal Article | IST-REx-ID: 9695 | OA
Glielmo, Aldo, Ranking the information content of distance measures. PNAS Nexus 1 (2). 2022
[Published Version] View | Files available | DOI | arXiv
 
[29]
2021 | Published | Journal Article | IST-REx-ID: 9669 | OA
Reinhardt, Aleks, and Bingqing Cheng. “Quantum-Mechanical Exploration of the Phase Diagram of Water.” Nature Communications. Springer Nature, 2021. https://doi.org/10.1038/s41467-020-20821-w.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[28]
2021 | Submitted | Preprint | IST-REx-ID: 9696 | OA
Cheng, Bingqing, Mandy Bethkenhagen, Chris J. Pickard, and Sebastien Hamel. “Predicting the Phase Behaviors of Superionic Water at Planetary Conditions.” ArXiv, n.d.
[Preprint] View | Download Preprint (ext.) | arXiv
 
[27]
2021 | Published | Journal Article | IST-REx-ID: 9698 | OA
Keith, John A., Valentin Valentin Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus-Robert Müller, and Alexandre Tkatchenko. “Combining Machine Learning and Computational Chemistry for Predictive Insights into Chemical Systems.” Chemical Reviews. American Chemical Society, 2021. https://doi.org/10.1021/acs.chemrev.1c00107.
[Published Version] View | DOI | Download Published Version (ext.) | arXiv
 
[26]
2020 | Published | Journal Article | IST-REx-ID: 9658 | OA
Cheng, Bingqing, Michele Ceriotti, and Gareth A. Tribello. “Classical Nucleation Theory Predicts the Shape of the Nucleus in Homogeneous Solidification.” The Journal of Chemical Physics. AIP Publishing, 2020. https://doi.org/10.1063/1.5134461.
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[25]
2020 | Published | Journal Article | IST-REx-ID: 9664 | OA
Cheng, Bingqing, and Daan Frenkel. “Computing the Heat Conductivity of Fluids from Density Fluctuations.” Physical Review Letters. American Physical Society, 2020. https://doi.org/10.1103/physrevlett.125.130602.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[24]
2020 | Published | Journal Article | IST-REx-ID: 9666 | OA
Reinhardt, Aleks, Chris J. Pickard, and Bingqing Cheng. “Predicting the Phase Diagram of Titanium Dioxide with Random Search and Pattern Recognition.” Physical Chemistry Chemical Physics. Royal Society of Chemistry, 2020. https://doi.org/10.1039/d0cp02513e.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[23]
2020 | Published | Journal Article | IST-REx-ID: 9671 | OA
Monserrat, Bartomeu, Jan Gerit Brandenburg, Edgar A. Engel, and Bingqing Cheng. “Liquid Water Contains the Building Blocks of Diverse Ice Phases.” Nature Communications. Springer Nature, 2020. https://doi.org/10.1038/s41467-020-19606-y.
[Published Version] View | Files available | DOI
 
[22]
2020 | Published | Journal Article | IST-REx-ID: 9675
Cheng, Bingqing, Ryan-Rhys Griffiths, Simon Wengert, Christian Kunkel, Tamas Stenczel, Bonan Zhu, Volker L. Deringer, et al. “Mapping Materials and Molecules.” Accounts of Chemical Research. American Chemical Society, 2020. https://doi.org/10.1021/acs.accounts.0c00403.
View | DOI | PubMed | Europe PMC
 
[21]
2020 | Published | Journal Article | IST-REx-ID: 9685 | OA
Cheng, Bingqing, Guglielmo Mazzola, Chris J. Pickard, and Michele Ceriotti. “Evidence for Supercritical Behaviour of High-Pressure Liquid Hydrogen.” Nature. Springer Nature, 2020. https://doi.org/10.1038/s41586-020-2677-y.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[20]
2020 | Submitted | Preprint | IST-REx-ID: 9699 | OA
Monserrat, Bartomeu, Jan Gerit Brandenburg, Edgar A. Engel, and Bingqing Cheng. “Extracting Ice Phases from Liquid Water: Why a Machine-Learning Water Model Generalizes so Well.” ArXiv, n.d. https://doi.org/10.48550/arXiv.2006.13316.
[Submitted Version] View | DOI | Download Submitted Version (ext.) | arXiv
 
[19]
2019 | Published | Journal Article | IST-REx-ID: 9677 | OA
Kapil V, Rossi M, Marsalek O, Petraglia R, Litman Y, Spura T, Cheng B, Cuzzocrea A, Meißner RH, Wilkins DM, Helfrecht BA, Juda P, Bienvenue SP, Fang W, Kessler J, Poltavsky I, Vandenbrande S, Wieme J, Corminboeuf C, Kühne TD, Manolopoulos DE, Markland TE, Richardson JO, Tkatchenko A, Tribello GA, Van Speybroeck V, Ceriotti M. 2019. i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications. 236, 214–223.
[Preprint] View | DOI | Download Preprint (ext.) | arXiv
 
[18]
2019 | Published | Journal Article | IST-REx-ID: 9680 | OA
Giberti, F., Bingqing Cheng, G. A. Tribello, and M. Ceriotti. “Iterative Unbiasing of Quasi-Equilibrium Sampling.” Journal of Chemical Theory and Computation. American Chemical Society, 2019. https://doi.org/10.1021/acs.jctc.9b00907.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[17]
2019 | Published | Journal Article | IST-REx-ID: 9689 | OA
Cheng, Bingqing, Edgar A. Engel, Jörg Behler, Christoph Dellago, and Michele Ceriotti. “Ab Initio Thermodynamics of Liquid and Solid Water.” Proceedings of the National Academy of Sciences. National Academy of Sciences, 2019. https://doi.org/10.1073/pnas.1815117116.
[Published Version] View | DOI | Download Published Version (ext.) | PubMed | Europe PMC | arXiv
 
[16]
2018 | Published | Journal Article | IST-REx-ID: 9659 | OA
Cheng, Bingqing, and Michele Ceriotti. “Communication: Computing the Tolman Length for Solid-Liquid Interfaces.” The Journal of Chemical Physics. AIP Publishing, 2018. https://doi.org/10.1063/1.5038396.
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[15]
2018 | Published | Journal Article | IST-REx-ID: 9665 | OA
Cheng, Bingqing, Anthony T. Paxton, and Michele Ceriotti. “Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations.” Physical Review Letters. American Physical Society, 2018. https://doi.org/10.1103/physrevlett.120.225901.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[14]
2018 | Published | Journal Article | IST-REx-ID: 9668 | OA
Cheng, Bingqing, Christoph Dellago, and Michele Ceriotti. “Theoretical Prediction of the Homogeneous Ice Nucleation Rate: Disentangling Thermodynamics and Kinetics.” Physical Chemistry Chemical Physics. Royal Society of Chemistry, 2018. https://doi.org/10.1039/c8cp04561e.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[13]
2018 | Published | Journal Article | IST-REx-ID: 9687 | OA
Cheng, Bingqing, and Michele Ceriotti. “Computing the Absolute Gibbs Free Energy in Atomistic Simulations: Applications to Defects in Solids.” Physical Review B. American Physical Society, 2018. https://doi.org/10.1103/physrevb.97.054102.
[Preprint] View | DOI | Download Preprint (ext.) | arXiv
 
[12]
2017 | Published | Journal Article | IST-REx-ID: 9660 | OA
Cheng, Bingqing, Gareth A. Tribello, and Michele Ceriotti. “The Gibbs Free Energy of Homogeneous Nucleation: From Atomistic Nuclei to the Planar Limit.” The Journal of Chemical Physics. AIP Publishing, 2017. https://doi.org/10.1063/1.4997180.
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[11]
2017 | Published | Journal Article | IST-REx-ID: 9661 | OA
Cheng, Bingqing, and Michele Ceriotti. “Bridging the Gap between Atomistic and Macroscopic Models of Homogeneous Nucleation.” The Journal of Chemical Physics. AIP Publishing, 2017. https://doi.org/10.1063/1.4973883.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[10]
2016 | Published | Journal Article | IST-REx-ID: 9681
Cheng, Bingqing, Jörg Behler, and Michele Ceriotti. “Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link between Experiments.” The Journal of Physical Chemistry Letters. American Chemical Society, 2016. https://doi.org/10.1021/acs.jpclett.6b00729.
View | DOI | PubMed | Europe PMC
 
[9]
2015 | Published | Journal Article | IST-REx-ID: 9673
Leung, H.S., P.S.S. Leung, Bingqing Cheng, and A.H.W. Ngan. “A New Dislocation-Density-Function Dynamics Scheme for Computational Crystal Plasticity by Explicit Consideration of Dislocation Elastic Interactions.” International Journal of Plasticity. Elsevier, 2015. https://doi.org/10.1016/j.ijplas.2014.09.009.
View | DOI
 
[8]
2015 | Published | Journal Article | IST-REx-ID: 9684
Leung, P S S, H S Leung, Bingqing Cheng, and A H W Ngan. “Size Dependence of Yield Strength Simulated by a Dislocation-Density Function Dynamics Approach.” Modelling and Simulation in Materials Science and Engineering. IOP Publishing, 2015. https://doi.org/10.1088/0965-0393/23/3/035001.
View | DOI
 
[7]
2015 | Published | Journal Article | IST-REx-ID: 9688 | OA
Cheng, Bingqing, Gareth A. Tribello, and Michele Ceriotti. “Solid-Liquid Interfacial Free Energy out of Equilibrium.” Physical Review B - Condensed Matter and Materials Physics. American Physical Society, 2015. https://doi.org/10.1103/physrevb.92.180102.
[Preprint] View | DOI | Download Preprint (ext.) | arXiv
 
[6]
2014 | Published | Journal Article | IST-REx-ID: 9662 | OA
Cheng, Bingqing, and Michele Ceriotti. “Direct Path Integral Estimators for Isotope Fractionation Ratios.” The Journal of Chemical Physics. AIP Publishing, 2014. https://doi.org/10.1063/1.4904293.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[5]
2014 | Published | Journal Article | IST-REx-ID: 9686
Cheng, Bingqing, H.S. Leung, and A.H.W. Ngan. “Strength of Metals under Vibrations – Dislocation-Density-Function Dynamics Simulations.” Philosophical Magazine. Taylor & Francis, 2014. https://doi.org/10.1080/14786435.2014.897008.
View | DOI
 
[4]
2013 | Published | Journal Article | IST-REx-ID: 9663 | OA
Cheng, Bingqing, and Alfonso H. W. Ngan. “Thermally Induced Solid-Solid Structural Transition of Copper Nanoparticles through Direct Geometrical Conversion.” The Journal of Chemical Physics. AIP Publishing, 2013. https://doi.org/10.1063/1.4802025.
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC
 
[3]
2013 | Published | Journal Article | IST-REx-ID: 9674
Cheng, Bingqing, and Alfonso H.W. Ngan. “The Crystal Structures of Sintered Copper Nanoparticles: A Molecular Dynamics Study.” International Journal of Plasticity. Elsevier, 2013. https://doi.org/10.1016/j.ijplas.2013.01.006.
View | DOI
 
[2]
2013 | Published | Journal Article | IST-REx-ID: 9676
Cheng, Bingqing, and Alfonso H.W. Ngan. “The Sintering and Densification Behaviour of Many Copper Nanoparticles: A Molecular Dynamics Study.” Computational Materials Science. Elsevier, 2013. https://doi.org/10.1016/j.commatsci.2013.03.014.
View | DOI
 
[1]
2013 | Published | Journal Article | IST-REx-ID: 9682
Cheng, Bingqing, and Alfonso H.W. Ngan. “Crystal Plasticity of Cu Nanocrystals during Collision.” Materials Science and Engineering: A. Elsevier, 2013. https://doi.org/10.1016/j.msea.2013.07.065.
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