Cheng, B., Hamel, S., &; Bethkenhagen, M. (2023). Thermodynamics of diamond formation from hydrocarbon mixtures in planets. Nature Communications. Springer Nature.https://doi.org/10.1038/s41467-023-36841-1 
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Chen, K., Kunkel, C., Cheng, B., Reuter, K., &; Margraf, J. T. (2023). Physics-inspired machine learning of localized intensive properties. Chemical Science. Royal Society of Chemistry.https://doi.org/10.1039/d3sc00841j 
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Schmid, R., &; Cheng, B. (2023). Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/5.0146711 
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PMID: 37093149
arXiv: 2302.01297

Bunting, R., Wodaczek, F., Torabi, T., &; Cheng, B. (2023). Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane. Journal of the American Chemical Society. American Chemical Society.https://doi.org/10.1021/jacs.3c04030 
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Reinhardt, A., Chew, P. Y., &; Cheng, B. (2023). A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/5.0173341 
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Cheng, B. (2023). BingqingCheng/solubility: .0. Zenodo.https://doi.org/10.5281/ZENODO.8398094 
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Zeng, Z., Wodaczek, F., Liu, K., Stein, F., Hutter, J., Chen, J., &; Cheng, B. (2023). Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations. Nature Communications. Springer Nature.https://doi.org/10.1038/s41467-023-41865-8 
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PMID: 37783698
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Lee, J. G., Pickard, C. J., &; Cheng, B. (2022). High-pressure phase behaviors of titanium dioxide revealed by a -learning potential. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/5.0079844 
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arXiv: 2111.12968

Reinhardt, A., Bethkenhagen, M., Coppari, F., Millot, M., Hamel, S., &; Cheng, B. (2022). Thermodynamics of high-pressure ice phases explored with atomistic simulations. Nature Communications. Springer Nature.https://doi.org/10.1038/s41467-022-32374-1 
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Poelking, C., Faber, F. A., &; Cheng, B. (2022). BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale. Machine Learning: Science and Technology. IOP Publishing.https://doi.org/10.1088/2632-2153/ac4d11 
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Cheng, B. (2022). Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/5.0107059 
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Reinhardt, A., &; Cheng, B. (2021). Quantum-mechanical exploration of the phase diagram of water. Nature Communications. Springer Nature.https://doi.org/10.1038/s41467-020-20821-w 
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Glielmo, A., Zeni, C., Cheng, B., Csanyi, G., &; Laio, A. (n.d.). Ranking the information content of distance measures. arXiv.
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Cheng, B., Bethkenhagen, M., Pickard, C. J., &; Hamel, S. (n.d.). Predicting the phase behaviors of superionic water at planetary conditions. arXiv.
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Keith, J. A., Valentin Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., &; Tkatchenko, A. (2021). Combining machine learning and computational chemistry for predictive insights into chemical systems. Chemical Reviews. American Chemical Society.https://doi.org/10.1021/acs.chemrev.1c00107 
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DOI: 10.1021/acs.chemrev.1c00107
arXiv: 2102.06321

Cheng, B., Griffiths, R.-R., Wengert, S., Kunkel, C., Stenczel, T., Zhu, B.,https://doi.org/10.1021/acs.accounts.0c00403__Csanyi, G. (2020). Mapping materials and molecules. Accounts of Chemical Research. American Chemical Society.https://doi.org/10.1021/acs.accounts.0c00403 
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Reinhardt, A., Pickard, C. J., &; Cheng, B. (2020). Predicting the phase diagram of titanium dioxide with random search and pattern recognition. Physical Chemistry Chemical Physics. Royal Society of Chemistry.https://doi.org/10.1039/d0cp02513e 
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PMID: 32459228
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Monserrat, B., Brandenburg, J. G., Engel, E. A., &; Cheng, B. (2020). Liquid water contains the building blocks of diverse ice phases. Nature Communications. Springer Nature.https://doi.org/10.1038/s41467-020-19606-y 
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Cheng, B., Ceriotti, M., &; Tribello, G. A. (2020). Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/1.5134461 
LibreCat: https://research-explorer.ista.ac.at/record/9658
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PMID: 32007057
arXiv: 1910.13481

Cheng, B., &; Frenkel, D. (2020). Computing the heat conductivity of fluids from density fluctuations. Physical Review Letters. American Physical Society.https://doi.org/10.1103/physrevlett.125.130602 
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Cheng, B., Mazzola, G., Pickard, C. J., &; Ceriotti, M. (2020). Evidence for supercritical behaviour of high-pressure liquid hydrogen. Nature. Springer Nature.https://doi.org/10.1038/s41586-020-2677-y 
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arXiv: 1906.03341

Monserrat, B., Brandenburg, J. G., Engel, E. A., &; Cheng, B. (n.d.). Extracting ice phases from liquid water: Why a machine-learning water model generalizes so well. arXiv.https://doi.org/10.48550/arXiv.2006.13316 
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arXiv: 2006.13316

Cheng, B., Engel, E. A., Behler, J., Dellago, C., &; Ceriotti, M. (2019). Ab initio thermodynamics of liquid and solid water. Proceedings of the National Academy of Sciences. National Academy of Sciences.https://doi.org/10.1073/pnas.1815117116 
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PMID: 30610171
arXiv: 1811.08630

Kapil, V., Rossi, M., Marsalek, O., Petraglia, R., Litman, Y., Spura, T.,https://doi.org/10.1016/j.cpc.2018.09.020__Ceriotti, M. (2019). i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications. Elsevier.https://doi.org/10.1016/j.cpc.2018.09.020 
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DOI: 10.1016/j.cpc.2018.09.020
arXiv: 1808.03824

Giberti, F., Cheng, B., Tribello, G. A., &; Ceriotti, M. (2019). Iterative unbiasing of quasi-equilibrium sampling. Journal of Chemical Theory and Computation. American Chemical Society.https://doi.org/10.1021/acs.jctc.9b00907 
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PMID: 31743021
arXiv: 1911.01140

Cheng, B., Dellago, C., &; Ceriotti, M. (2018). Theoretical prediction of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics. Physical Chemistry Chemical Physics. Royal Society of Chemistry.https://doi.org/10.1039/c8cp04561e 
LibreCat: https://research-explorer.ista.ac.at/record/9668
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PMID: 30412211
arXiv: 1807.05551

Cheng, B., &; Ceriotti, M. (2018). Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids. Physical Review B. American Physical Society.https://doi.org/10.1103/physrevb.97.054102 
LibreCat: https://research-explorer.ista.ac.at/record/9687
DOI: 10.1103/physrevb.97.054102
arXiv: 1710.02815

Cheng, B., Paxton, A. T., &; Ceriotti, M. (2018). Hydrogen diffusion and trapping in ;1-iron: The role of quantum and anharmonic fluctuations. Physical Review Letters. American Physical Society.https://doi.org/10.1103/physrevlett.120.225901 
LibreCat: https://research-explorer.ista.ac.at/record/9665
DOI: 10.1103/physrevlett.120.225901
PMID: 29906144
arXiv: 1803.00600

Cheng, B., &; Ceriotti, M. (2018). Communication: Computing the Tolman length for solid-liquid interfaces. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/1.5038396 
LibreCat: https://research-explorer.ista.ac.at/record/9659
DOI: 10.1063/1.5038396
PMID: 29935495
arXiv: 1803.09140

Cheng, B., Tribello, G. A., &; Ceriotti, M. (2017). The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/1.4997180 
LibreCat: https://research-explorer.ista.ac.at/record/9660
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PMID: 28915742
arXiv: 1703.06062

Cheng, B., &; Ceriotti, M. (2017). Bridging the gap between atomistic and macroscopic models of homogeneous nucleation. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/1.4973883 
LibreCat: https://research-explorer.ista.ac.at/record/9661
DOI: 10.1063/1.4973883
PMID: 28109231
arXiv: 1610.01322

Cheng, B., Behler, J., &; Ceriotti, M. (2016). 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.https://doi.org/10.1021/acs.jpclett.6b00729 
LibreCat: https://research-explorer.ista.ac.at/record/9681
DOI: 10.1021/acs.jpclett.6b00729
PMID: 27203358

Leung, H. S., Leung, P. S. S., Cheng, B., &; Ngan, A. H. W. (2015). A new dislocation-density-function dynamics scheme for computational crystal plasticity by explicit consideration of dislocation elastic interactions. International Journal of Plasticity. Elsevier.https://doi.org/10.1016/j.ijplas.2014.09.009 
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DOI: 10.1016/j.ijplas.2014.09.009

Cheng, B., Tribello, G. A., &; Ceriotti, M. (2015). Solid-liquid interfacial free energy out of equilibrium. Physical Review B - Condensed Matter and Materials Physics. American Physical Society.https://doi.org/10.1103/physrevb.92.180102 
LibreCat: https://research-explorer.ista.ac.at/record/9688
DOI: 10.1103/physrevb.92.180102
arXiv: 1511.08668

Leung, P. S. S., Leung, H. S., Cheng, B., &; Ngan, A. H. W. (2015). Size dependence of yield strength simulated by a dislocation-density function dynamics approach. Modelling and Simulation in Materials Science and Engineering. IOP Publishing.https://doi.org/10.1088/0965-0393/23/3/035001 
LibreCat: https://research-explorer.ista.ac.at/record/9684
DOI: 10.1088/0965-0393/23/3/035001

Cheng, B., Leung, H. S., &; Ngan, A. H. W. (2014). Strength of metals under vibrations – dislocation-density-function dynamics simulations. Philosophical Magazine. Taylor &; Francis.https://doi.org/10.1080/14786435.2014.897008 
LibreCat: https://research-explorer.ista.ac.at/record/9686
DOI: 10.1080/14786435.2014.897008

Cheng, B., &; Ceriotti, M. (2014). Direct path integral estimators for isotope fractionation ratios. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/1.4904293 
LibreCat: https://research-explorer.ista.ac.at/record/9662
DOI: 10.1063/1.4904293
PMID: 25554138
arXiv: 1412.1308

Cheng, B., &; Ngan, A. H. W. (2013). The crystal structures of sintered copper nanoparticles: A molecular dynamics study. International Journal of Plasticity. Elsevier.https://doi.org/10.1016/j.ijplas.2013.01.006 
LibreCat: https://research-explorer.ista.ac.at/record/9674
DOI: 10.1016/j.ijplas.2013.01.006

Cheng, B., &; Ngan, A. H. W. (2013). The sintering and densification behaviour of many copper nanoparticles: A molecular dynamics study. Computational Materials Science. Elsevier.https://doi.org/10.1016/j.commatsci.2013.03.014 
LibreCat: https://research-explorer.ista.ac.at/record/9676
DOI: 10.1016/j.commatsci.2013.03.014

Cheng, B., &; Ngan, A. H. W. (2013). Thermally induced solid-solid structural transition of copper nanoparticles through direct geometrical conversion. The Journal of Chemical Physics. AIP Publishing.https://doi.org/10.1063/1.4802025 
LibreCat: https://research-explorer.ista.ac.at/record/9663
DOI: 10.1063/1.4802025
PMID: 23635145

Cheng, B., &; Ngan, A. H. W. (2013). Crystal plasticity of Cu nanocrystals during collision. Materials Science and Engineering: A. Elsevier.https://doi.org/10.1016/j.msea.2013.07.065 
LibreCat: https://research-explorer.ista.ac.at/record/9682
DOI: 10.1016/j.msea.2013.07.065