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

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

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

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

Reinhardt, Aleks, and Bingqing Cheng. “Quantum-Mechanical Exploration of the Phase Diagram of Water.”https://doi.org/10.1038/s41467-020-20821-w__Nature Communications. Springer Nature, 2021.https://doi.org/10.1038/s41467-020-20821-w .
LibreCat: https://research-explorer.ista.ac.at/record/9669
DOI: 10.1038/s41467-020-20821-w
PMID: 33500405
arXiv: 2010.13729

Glielmo, Aldo, Claudio Zeni, Bingqing Cheng, Gabor Csanyi, and Alessandro Laio. “Ranking the Information Content of Distance Measures.” ArXiv, n.d.
LibreCat: https://research-explorer.ista.ac.at/record/9695
arXiv: 2104.15079

Cheng, Bingqing, Mandy Bethkenhagen, Chris J. Pickard, and Sebastien Hamel. “Predicting the Phase Behaviors of Superionic Water at Planetary Conditions.” ArXiv, n.d.
LibreCat: https://research-explorer.ista.ac.at/record/9696
arXiv: 2103.09035

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.”https://doi.org/10.1021/acs.chemrev.1c00107__Chemical Reviews. American Chemical Society, 2021.https://doi.org/10.1021/acs.chemrev.1c00107 .
LibreCat: https://research-explorer.ista.ac.at/record/9698
DOI: 10.1021/acs.chemrev.1c00107
arXiv: 2102.06321

Cheng, Bingqing, Ryan-Rhys Griffiths, Simon Wengert, Christian Kunkel, Tamas Stenczel, Bonan Zhu, Volker L. Deringer, et al. “Mapping Materials and Molecules.”https://doi.org/10.1021/acs.accounts.0c00403__Accounts of Chemical Research. American Chemical Society, 2020.https://doi.org/10.1021/acs.accounts.0c00403 .
LibreCat: https://research-explorer.ista.ac.at/record/9675
DOI: 10.1021/acs.accounts.0c00403
PMID: 32794697

Reinhardt, Aleks, Chris J. Pickard, and Bingqing Cheng. “Predicting the Phase Diagram of Titanium Dioxide with Random Search and Pattern Recognition.”https://doi.org/10.1039/d0cp02513e__Physical Chemistry Chemical Physics. Royal Society of Chemistry, 2020.https://doi.org/10.1039/d0cp02513e .
LibreCat: https://research-explorer.ista.ac.at/record/9666
DOI: 10.1039/d0cp02513e
PMID: 32459228
arXiv: 1909.08934

Monserrat, Bartomeu, Jan Gerit Brandenburg, Edgar A. Engel, and Bingqing Cheng. “Liquid Water Contains the Building Blocks of Diverse Ice Phases.”https://doi.org/10.1038/s41467-020-19606-y__Nature Communications. Springer Nature, 2020.https://doi.org/10.1038/s41467-020-19606-y .
LibreCat: https://research-explorer.ista.ac.at/record/9671
DOI: 10.1038/s41467-020-19606-y

Cheng, Bingqing, Michele Ceriotti, and Gareth A. Tribello. “Classical Nucleation Theory Predicts the Shape of the Nucleus in Homogeneous Solidification.”https://doi.org/10.1063/1.5134461__The Journal of Chemical Physics. AIP Publishing, 2020.https://doi.org/10.1063/1.5134461 .
LibreCat: https://research-explorer.ista.ac.at/record/9658
DOI: 10.1063/1.5134461
PMID: 32007057
arXiv: 1910.13481

Cheng, Bingqing, and Daan Frenkel. “Computing the Heat Conductivity of Fluids from Density Fluctuations.”https://doi.org/10.1103/physrevlett.125.130602__Physical Review Letters. American Physical Society, 2020.https://doi.org/10.1103/physrevlett.125.130602 .
LibreCat: https://research-explorer.ista.ac.at/record/9664
DOI: 10.1103/physrevlett.125.130602
PMID: 33034481
arXiv: 2005.07562

Cheng, Bingqing, Guglielmo Mazzola, Chris J. Pickard, and Michele Ceriotti. “Evidence for Supercritical Behaviour of High-Pressure Liquid Hydrogen.”https://doi.org/10.1038/s41586-020-2677-y__Nature. Springer Nature, 2020.https://doi.org/10.1038/s41586-020-2677-y .
LibreCat: https://research-explorer.ista.ac.at/record/9685
DOI: 10.1038/s41586-020-2677-y
PMID: 32908269
arXiv: 1906.03341

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.”https://doi.org/10.48550/arXiv.2006.13316__ArXiv, n.d.https://doi.org/10.48550/arXiv.2006.13316 .
LibreCat: https://research-explorer.ista.ac.at/record/9699
DOI: 10.48550/arXiv.2006.13316
arXiv: 2006.13316

Cheng, Bingqing, Edgar A. Engel, Jörg Behler, Christoph Dellago, and Michele Ceriotti. “Ab Initio Thermodynamics of Liquid and Solid Water.”https://doi.org/10.1073/pnas.1815117116__Proceedings of the National Academy of Sciences. National Academy of Sciences, 2019.https://doi.org/10.1073/pnas.1815117116 .
LibreCat: https://research-explorer.ista.ac.at/record/9689
DOI: 10.1073/pnas.1815117116
PMID: 30610171
arXiv: 1811.08630

Kapil, Venkat, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, et al. “I-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations.”https://doi.org/10.1016/j.cpc.2018.09.020__Computer Physics Communications. Elsevier, 2019.https://doi.org/10.1016/j.cpc.2018.09.020 .
LibreCat: https://research-explorer.ista.ac.at/record/9677
DOI: 10.1016/j.cpc.2018.09.020
arXiv: 1808.03824

Giberti, F., Bingqing Cheng, G. A. Tribello, and M. Ceriotti. “Iterative Unbiasing of Quasi-Equilibrium Sampling.”https://doi.org/10.1021/acs.jctc.9b00907__Journal of Chemical Theory and Computation. American Chemical Society, 2019.https://doi.org/10.1021/acs.jctc.9b00907 .
LibreCat: https://research-explorer.ista.ac.at/record/9680
DOI: 10.1021/acs.jctc.9b00907
PMID: 31743021
arXiv: 1911.01140

Cheng, Bingqing, Christoph Dellago, and Michele Ceriotti. “Theoretical Prediction of the Homogeneous Ice Nucleation Rate: Disentangling Thermodynamics and Kinetics.”https://doi.org/10.1039/c8cp04561e__Physical Chemistry Chemical Physics. Royal Society of Chemistry, 2018.https://doi.org/10.1039/c8cp04561e .
LibreCat: https://research-explorer.ista.ac.at/record/9668
DOI: 10.1039/c8cp04561e
PMID: 30412211
arXiv: 1807.05551

Cheng, Bingqing, and Michele Ceriotti. “Computing the Absolute Gibbs Free Energy in Atomistic Simulations: Applications to Defects in Solids.”https://doi.org/10.1103/physrevb.97.054102__Physical Review B. American Physical Society, 2018.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, Bingqing, Anthony T. Paxton, and Michele Ceriotti. “Hydrogen Diffusion and Trapping in ;1-Iron: The Role of Quantum and Anharmonic Fluctuations.”https://doi.org/10.1103/physrevlett.120.225901__Physical Review Letters. American Physical Society, 2018.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, Bingqing, and Michele Ceriotti. “Communication: Computing the Tolman Length for Solid-Liquid Interfaces.”https://doi.org/10.1063/1.5038396__The Journal of Chemical Physics. AIP Publishing, 2018.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, Bingqing, Gareth A. Tribello, and Michele Ceriotti. “The Gibbs Free Energy of Homogeneous Nucleation: From Atomistic Nuclei to the Planar Limit.”https://doi.org/10.1063/1.4997180__The Journal of Chemical Physics. AIP Publishing, 2017.https://doi.org/10.1063/1.4997180 .
LibreCat: https://research-explorer.ista.ac.at/record/9660
DOI: 10.1063/1.4997180
PMID: 28915742
arXiv: 1703.06062

Cheng, Bingqing, and Michele Ceriotti. “Bridging the Gap between Atomistic and Macroscopic Models of Homogeneous Nucleation.”https://doi.org/10.1063/1.4973883__The Journal of Chemical Physics. AIP Publishing, 2017.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, Bingqing, Jörg Behler, and Michele Ceriotti. “Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link between Experiments.”https://doi.org/10.1021/acs.jpclett.6b00729__The Journal of Physical Chemistry Letters. American Chemical Society, 2016.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., 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.”https://doi.org/10.1016/j.ijplas.2014.09.009__International Journal of Plasticity. Elsevier, 2015.https://doi.org/10.1016/j.ijplas.2014.09.009 .
LibreCat: https://research-explorer.ista.ac.at/record/9673
DOI: 10.1016/j.ijplas.2014.09.009

Cheng, Bingqing, Gareth A. Tribello, and Michele Ceriotti. “Solid-Liquid Interfacial Free Energy out of Equilibrium.”https://doi.org/10.1103/physrevb.92.180102__Physical Review B - Condensed Matter and Materials Physics. American Physical Society, 2015.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, H S Leung, Bingqing Cheng, and A H W Ngan. “Size Dependence of Yield Strength Simulated by a Dislocation-Density Function Dynamics Approach.”https://doi.org/10.1088/0965-0393/23/3/035001__Modelling and Simulation in Materials Science and Engineering. IOP Publishing, 2015.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, Bingqing, H.S. Leung, and A.H.W. Ngan. “Strength of Metals under Vibrations – Dislocation-Density-Function Dynamics Simulations.”https://doi.org/10.1080/14786435.2014.897008__Philosophical Magazine. Taylor &; Francis, 2014.https://doi.org/10.1080/14786435.2014.897008 .
LibreCat: https://research-explorer.ista.ac.at/record/9686
DOI: 10.1080/14786435.2014.897008

Cheng, Bingqing, and Michele Ceriotti. “Direct Path Integral Estimators for Isotope Fractionation Ratios.”https://doi.org/10.1063/1.4904293__The Journal of Chemical Physics. AIP Publishing, 2014.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, Bingqing, and Alfonso H.W. Ngan. “The Crystal Structures of Sintered Copper Nanoparticles: A Molecular Dynamics Study.”https://doi.org/10.1016/j.ijplas.2013.01.006__International Journal of Plasticity. Elsevier, 2013.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, Bingqing, and Alfonso H.W. Ngan. “The Sintering and Densification Behaviour of Many Copper Nanoparticles: A Molecular Dynamics Study.”https://doi.org/10.1016/j.commatsci.2013.03.014__Computational Materials Science. Elsevier, 2013.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, Bingqing, and Alfonso H. W. Ngan. “Thermally Induced Solid-Solid Structural Transition of Copper Nanoparticles through Direct Geometrical Conversion.”https://doi.org/10.1063/1.4802025__The Journal of Chemical Physics. AIP Publishing, 2013.https://doi.org/10.1063/1.4802025 .
LibreCat: https://research-explorer.ista.ac.at/record/9663
DOI: 10.1063/1.4802025
PMID: 23635145

Cheng, Bingqing, and Alfonso H.W. Ngan. “Crystal Plasticity of Cu Nanocrystals during Collision.”https://doi.org/10.1016/j.msea.2013.07.065__Materials Science and Engineering: A. Elsevier, 2013.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