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

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

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

Reinhardt, Aleks, and Bingqing Cheng. “Quantum-Mechanical Exploration of the Phase Diagram of Water.”10.1038/s41467-020-20821-w__Nature Communications, vol. 12, no. 1, 588, Springer Nature, 2021, doi: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, et al. “Ranking the Information Content of Distance Measures.” ArXiv, 2104.15079.
LibreCat: https://research-explorer.ista.ac.at/record/9695
arXiv: 2104.15079

Cheng, Bingqing, et al. “Predicting the Phase Behaviors of Superionic Water at Planetary Conditions.” ArXiv, 2103.09035.
LibreCat: https://research-explorer.ista.ac.at/record/9696
arXiv: 2103.09035

Keith, John A., et al. “Combining Machine Learning and Computational Chemistry for Predictive Insights into Chemical Systems.”10.1021/acs.chemrev.1c00107__Chemical Reviews, vol. 121, no. 16, American Chemical Society, 2021, pp. 9816–72, doi: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, et al. “Mapping Materials and Molecules.”10.1021/acs.accounts.0c00403__Accounts of Chemical Research, vol. 53, no. 9, American Chemical Society, 2020, pp. 1981–91, doi:10.1021/acs.accounts.0c00403.
LibreCat: https://research-explorer.ista.ac.at/record/9675
DOI: 10.1021/acs.accounts.0c00403
PMID: 32794697

Reinhardt, Aleks, et al. “Predicting the Phase Diagram of Titanium Dioxide with Random Search and Pattern Recognition.”10.1039/d0cp02513e__Physical Chemistry Chemical Physics, vol. 22, no. 22, Royal Society of Chemistry, 2020, pp. 12697–705, doi:10.1039/d0cp02513e.
LibreCat: https://research-explorer.ista.ac.at/record/9666
DOI: 10.1039/d0cp02513e
PMID: 32459228
arXiv: 1909.08934

Monserrat, Bartomeu, et al. “Liquid Water Contains the Building Blocks of Diverse Ice Phases.”10.1038/s41467-020-19606-y__Nature Communications, vol. 11, no. 1, 5757, Springer Nature, 2020, doi:10.1038/s41467-020-19606-y.
LibreCat: https://research-explorer.ista.ac.at/record/9671
DOI: 10.1038/s41467-020-19606-y

Cheng, Bingqing, et al. “Classical Nucleation Theory Predicts the Shape of the Nucleus in Homogeneous Solidification.”10.1063/1.5134461__The Journal of Chemical Physics, vol. 152, no. 4, 044103, AIP Publishing, 2020, doi: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.”10.1103/physrevlett.125.130602__Physical Review Letters, vol. 125, no. 13, 130602, American Physical Society, 2020, doi: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, et al. “Evidence for Supercritical Behaviour of High-Pressure Liquid Hydrogen.”10.1038/s41586-020-2677-y__Nature, vol. 585, no. 7824, Springer Nature, 2020, pp. 217–20, doi: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, et al. “Extracting Ice Phases from Liquid Water: Why a Machine-Learning Water Model Generalizes so Well.”10.48550/arXiv.2006.13316__ArXiv, 2006.13316, doi: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, et al. “Ab Initio Thermodynamics of Liquid and Solid Water.”10.1073/pnas.1815117116__Proceedings of the National Academy of Sciences, vol. 116, no. 4, National Academy of Sciences, 2019, pp. 1110–15, doi: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, et al. “I-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations.”10.1016/j.cpc.2018.09.020__Computer Physics Communications, vol. 236, Elsevier, 2019, pp. 214–23, doi: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., et al. “Iterative Unbiasing of Quasi-Equilibrium Sampling.”10.1021/acs.jctc.9b00907__Journal of Chemical Theory and Computation, vol. 16, no. 1, American Chemical Society, 2019, pp. 100–07, doi: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, et al. “Theoretical Prediction of the Homogeneous Ice Nucleation Rate: Disentangling Thermodynamics and Kinetics.”10.1039/c8cp04561e__Physical Chemistry Chemical Physics, vol. 20, no. 45, Royal Society of Chemistry, 2018, pp. 28732–40, doi: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.”10.1103/physrevb.97.054102__Physical Review B, vol. 97, no. 5, 054102, American Physical Society, 2018, doi: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, et al. “Hydrogen Diffusion and Trapping in ;1-Iron: The Role of Quantum and Anharmonic Fluctuations.”10.1103/physrevlett.120.225901__Physical Review Letters, vol. 120, no. 22, 225901, American Physical Society, 2018, doi: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.”10.1063/1.5038396__The Journal of Chemical Physics, vol. 148, no. 23, 231102, AIP Publishing, 2018, doi: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, et al. “The Gibbs Free Energy of Homogeneous Nucleation: From Atomistic Nuclei to the Planar Limit.”10.1063/1.4997180__The Journal of Chemical Physics, vol. 147, no. 10, 104707, AIP Publishing, 2017, doi: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.”10.1063/1.4973883__The Journal of Chemical Physics, vol. 146, no. 3, 034106, AIP Publishing, 2017, doi: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, et al. “Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link between Experiments.”10.1021/acs.jpclett.6b00729__The Journal of Physical Chemistry Letters, vol. 7, no. 12, American Chemical Society, 2016, pp. 2210–15, doi: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., et al. “A New Dislocation-Density-Function Dynamics Scheme for Computational Crystal Plasticity by Explicit Consideration of Dislocation Elastic Interactions.”10.1016/j.ijplas.2014.09.009__International Journal of Plasticity, vol. 67, Elsevier, 2015, pp. 1–25, doi: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, et al. “Solid-Liquid Interfacial Free Energy out of Equilibrium.”10.1103/physrevb.92.180102__Physical Review B - Condensed Matter and Materials Physics, vol. 92, no. 18, 180102, American Physical Society, 2015, doi: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., et al. “Size Dependence of Yield Strength Simulated by a Dislocation-Density Function Dynamics Approach.”10.1088/0965-0393/23/3/035001__Modelling and Simulation in Materials Science and Engineering, vol. 23, no. 3, 035001, IOP Publishing, 2015, doi: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, et al. “Strength of Metals under Vibrations – Dislocation-Density-Function Dynamics Simulations.”10.1080/14786435.2014.897008__Philosophical Magazine, vol. 95, no. 16–18, Taylor &; Francis, 2014, pp. 1845–65, doi: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.”10.1063/1.4904293__The Journal of Chemical Physics, vol. 141, no. 24, 244112, AIP Publishing, 2014, doi: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.”10.1016/j.ijplas.2013.01.006__International Journal of Plasticity, vol. 47, Elsevier, 2013, pp. 65–79, doi: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.”10.1016/j.commatsci.2013.03.014__Computational Materials Science, vol. 74, Elsevier, 2013, pp. 1–11, doi: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.”10.1063/1.4802025__The Journal of Chemical Physics, vol. 138, no. 16, 164314, AIP Publishing, 2013, doi: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.”10.1016/j.msea.2013.07.065__Materials Science and Engineering: A, vol. 585, Elsevier, 2013, pp. 326–34, doi:10.1016/j.msea.2013.07.065.
LibreCat: https://research-explorer.ista.ac.at/record/9682
DOI: 10.1016/j.msea.2013.07.065