Cheng B, Hamel S, Bethkenhagen M. 2023. Thermodynamics of diamond formation from hydrocarbon mixtures in planets. Nature Communications. 14, 1104.
LibreCat: https://research-explorer.ista.ac.at/record/12702
DOI: 10.1038/s41467-023-36841-1
WoS: 000939678300002
PMID: 36843123

Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. 2023. Physics-inspired machine learning of localized intensive properties. Chemical Science.
LibreCat: https://research-explorer.ista.ac.at/record/12879
DOI: 10.1039/d3sc00841j
WoS: 000971508100001

Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 158(16), 161101.
LibreCat: https://research-explorer.ista.ac.at/record/12912
DOI: 10.1063/5.0146711
WoS: 001010676000010
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. 145(27), 14894–14902.
LibreCat: https://research-explorer.ista.ac.at/record/13216
DOI: 10.1021/jacs.3c04030
WoS: 001020623900001
PMID: 37390457

Reinhardt A, Chew PY, Cheng B. 2023. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. 159(18), 184110.
LibreCat: https://research-explorer.ista.ac.at/record/14603
DOI: 10.1063/5.0173341
arXiv: 2308.10886

Cheng B. 2023. BingqingCheng/solubility: .0, Zenodo,10.5281/ZENODO.8398094 .
LibreCat: https://research-explorer.ista.ac.at/record/14619
DOI: 10.5281/ZENODO.8398094

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. 14, 6131.
LibreCat: https://research-explorer.ista.ac.at/record/14425
DOI: 10.1038/s41467-023-41865-8
WoS: 001084354900008
PMID: 37783698
arXiv: 2303.07433

Lee JG, Pickard CJ, Cheng B. 2022. High-pressure phase behaviors of titanium dioxide revealed by a -learning potential. The Journal of chemical physics. 156(7), 074106.
LibreCat: https://research-explorer.ista.ac.at/record/10827
DOI: 10.1063/5.0079844
WoS: 000796704500014
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. 13, 4707.
LibreCat: https://research-explorer.ista.ac.at/record/11937
DOI: 10.1038/s41467-022-32374-1
WoS: 000838655300022
PMID: 35948550

Poelking C, Faber FA, Cheng B. 2022. BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale. Machine Learning: Science and Technology. 3(4), 040501.
LibreCat: https://research-explorer.ista.ac.at/record/12128
DOI: 10.1088/2632-2153/ac4d11
WoS: 000886534000001

Cheng B. 2022. Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. 157(12), 121101.
LibreCat: https://research-explorer.ista.ac.at/record/12249
DOI: 10.1063/5.0107059
WoS: 000862856000003

Reinhardt A, Cheng B. 2021. Quantum-mechanical exploration of the phase diagram of water. Nature Communications. 12(1), 588.
LibreCat: https://research-explorer.ista.ac.at/record/9669
DOI: 10.1038/s41467-020-20821-w
PMID: 33500405
arXiv: 2010.13729

Glielmo A, Zeni C, Cheng B, Csanyi G, Laio A. Ranking the information content of distance measures. arXiv, 2104.15079.
LibreCat: https://research-explorer.ista.ac.at/record/9695
arXiv: 2104.15079

Cheng B, Bethkenhagen M, Pickard CJ, Hamel S. 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 JA, 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. 121(16), 9816–9872.
LibreCat: https://research-explorer.ista.ac.at/record/9698
DOI: 10.1021/acs.chemrev.1c00107
arXiv: 2102.06321

Cheng B, Griffiths R-R, Wengert S, Kunkel C, Stenczel T, Zhu B, Deringer VL, Bernstein N, Margraf JT, Reuter K, Csanyi G. 2020. Mapping materials and molecules. Accounts of Chemical Research. 53(9), 1981–1991.
LibreCat: https://research-explorer.ista.ac.at/record/9675
DOI: 10.1021/acs.accounts.0c00403
PMID: 32794697

Reinhardt A, Pickard CJ, Cheng B. 2020. Predicting the phase diagram of titanium dioxide with random search and pattern recognition. Physical Chemistry Chemical Physics. 22(22), 12697–12705.
LibreCat: https://research-explorer.ista.ac.at/record/9666
DOI: 10.1039/d0cp02513e
PMID: 32459228
arXiv: 1909.08934

Monserrat B, Brandenburg JG, Engel EA, Cheng B. 2020. Liquid water contains the building blocks of diverse ice phases. Nature Communications. 11(1), 5757.
LibreCat: https://research-explorer.ista.ac.at/record/9671
DOI: 10.1038/s41467-020-19606-y

Cheng B, Ceriotti M, Tribello GA. 2020. Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification. The Journal of Chemical Physics. 152(4), 044103.
LibreCat: https://research-explorer.ista.ac.at/record/9658
DOI: 10.1063/1.5134461
PMID: 32007057
arXiv: 1910.13481

Cheng B, Frenkel D. 2020. Computing the heat conductivity of fluids from density fluctuations. Physical Review Letters. 125(13), 130602.
LibreCat: https://research-explorer.ista.ac.at/record/9664
DOI: 10.1103/physrevlett.125.130602
PMID: 33034481
arXiv: 2005.07562

Cheng B, Mazzola G, Pickard CJ, Ceriotti M. 2020. Evidence for supercritical behaviour of high-pressure liquid hydrogen. Nature. 585(7824), 217–220.
LibreCat: https://research-explorer.ista.ac.at/record/9685
DOI: 10.1038/s41586-020-2677-y
PMID: 32908269
arXiv: 1906.03341

Monserrat B, Brandenburg JG, Engel EA, Cheng B. Extracting ice phases from liquid water: Why a machine-learning water model generalizes so well. arXiv, 2006.13316.
LibreCat: https://research-explorer.ista.ac.at/record/9699
DOI: 10.48550/arXiv.2006.13316
arXiv: 2006.13316

Cheng B, Engel EA, Behler J, Dellago C, Ceriotti M. 2019. Ab initio thermodynamics of liquid and solid water. Proceedings of the National Academy of Sciences. 116(4), 1110–1115.
LibreCat: https://research-explorer.ista.ac.at/record/9689
DOI: 10.1073/pnas.1815117116
PMID: 30610171
arXiv: 1811.08630

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.
LibreCat: https://research-explorer.ista.ac.at/record/9677
DOI: 10.1016/j.cpc.2018.09.020
arXiv: 1808.03824

Giberti F, Cheng B, Tribello GA, Ceriotti M. 2019. Iterative unbiasing of quasi-equilibrium sampling. Journal of Chemical Theory and Computation. 16(1), 100–107.
LibreCat: https://research-explorer.ista.ac.at/record/9680
DOI: 10.1021/acs.jctc.9b00907
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. 20(45), 28732–28740.
LibreCat: https://research-explorer.ista.ac.at/record/9668
DOI: 10.1039/c8cp04561e
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. 97(5), 054102.
LibreCat: https://research-explorer.ista.ac.at/record/9687
DOI: 10.1103/physrevb.97.054102
arXiv: 1710.02815

Cheng B, Paxton AT, Ceriotti M. 2018. Hydrogen diffusion and trapping in ;1-iron: The role of quantum and anharmonic fluctuations. Physical Review Letters. 120(22), 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. 148(23), 231102.
LibreCat: https://research-explorer.ista.ac.at/record/9659
DOI: 10.1063/1.5038396
PMID: 29935495
arXiv: 1803.09140

Cheng B, Tribello GA, Ceriotti M. 2017. The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit. The Journal of Chemical Physics. 147(10), 104707.
LibreCat: https://research-explorer.ista.ac.at/record/9660
DOI: 10.1063/1.4997180
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. 146(3), 034106.
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. 7(12), 2210–2215.
LibreCat: https://research-explorer.ista.ac.at/record/9681
DOI: 10.1021/acs.jpclett.6b00729
PMID: 27203358

Leung HS, Leung PSS, Cheng B, Ngan AHW. 2015. A new dislocation-density-function dynamics scheme for computational crystal plasticity by explicit consideration of dislocation elastic interactions. International Journal of Plasticity. 67, 1–25.
LibreCat: https://research-explorer.ista.ac.at/record/9673
DOI: 10.1016/j.ijplas.2014.09.009

Cheng B, Tribello GA, Ceriotti M. 2015. Solid-liquid interfacial free energy out of equilibrium. Physical Review B - Condensed Matter and Materials Physics. 92(18), 180102.
LibreCat: https://research-explorer.ista.ac.at/record/9688
DOI: 10.1103/physrevb.92.180102
arXiv: 1511.08668

Leung PSS, Leung HS, Cheng B, Ngan AHW. 2015. Size dependence of yield strength simulated by a dislocation-density function dynamics approach. Modelling and Simulation in Materials Science and Engineering. 23(3), 035001.
LibreCat: https://research-explorer.ista.ac.at/record/9684
DOI: 10.1088/0965-0393/23/3/035001

Cheng B, Leung HS, Ngan AHW. 2014. Strength of metals under vibrations – dislocation-density-function dynamics simulations. Philosophical Magazine. 95(16–18), 1845–1865.
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. 141(24), 244112.
LibreCat: https://research-explorer.ista.ac.at/record/9662
DOI: 10.1063/1.4904293
PMID: 25554138
arXiv: 1412.1308

Cheng B, Ngan AHW. 2013. The crystal structures of sintered copper nanoparticles: A molecular dynamics study. International Journal of Plasticity. 47, 65–79.
LibreCat: https://research-explorer.ista.ac.at/record/9674
DOI: 10.1016/j.ijplas.2013.01.006

Cheng B, Ngan AHW. 2013. The sintering and densification behaviour of many copper nanoparticles: A molecular dynamics study. Computational Materials Science. 74, 1–11.
LibreCat: https://research-explorer.ista.ac.at/record/9676
DOI: 10.1016/j.commatsci.2013.03.014

Cheng B, Ngan AHW. 2013. Thermally induced solid-solid structural transition of copper nanoparticles through direct geometrical conversion. The Journal of Chemical Physics. 138(16), 164314.
LibreCat: https://research-explorer.ista.ac.at/record/9663
DOI: 10.1063/1.4802025
PMID: 23635145

Cheng B, Ngan AHW. 2013. Crystal plasticity of Cu nanocrystals during collision. Materials Science and Engineering: A. 585, 326–334.
LibreCat: https://research-explorer.ista.ac.at/record/9682
DOI: 10.1016/j.msea.2013.07.065