Bingqing Cheng

49 Publications

Mark all

[49]
2025 | Published | Journal Article | IST-REx-ID: 18820 | OA
Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance
R. Wild, F. Wodaczek, V. Del Tatto, B. Cheng, A. Laio, Nature Communications 16 (2025).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[48]
2025 | Published | Journal Article | IST-REx-ID: 19495 | OA
Latent Ewald summation for machine learning of long-range interactions
B. Cheng, Npj Computational Materials 11 (2025).
[Published Version] View | Files available | DOI | arXiv
 
[47]
2025 | Epub ahead of print | Journal Article | IST-REx-ID: 20011 | OA
Thermal transport of amorphous hafnia across the glass transition
Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, B. Cheng, ACS Materials Letters (2025) 2695–2701.
[Published Version] View | DOI | Download Published Version (ext.)
 
[46]
2024 | Published | Journal Article | IST-REx-ID: 17322 | OA
Cartesian atomic cluster expansion for machine learning interatomic potentials
B. Cheng, Npj Computational Materials 10 (2024).
[Published Version] View | Files available | DOI | arXiv
 
[45]
2024 | Published | Journal Article | IST-REx-ID: 17278 | OA
Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures
X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024).
[Preprint] View | Files available | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[44]
2024 | Published | Journal Article | IST-REx-ID: 18452 | OA
Response matching for generating materials and molecules
B. Cheng, Journal of Chemical Theory and Computation 20 (2024) 9259–9266.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[43]
2024 | Published | Journal Article | IST-REx-ID: 18952 | OA
The seventh blind test of crystal structure prediction: Structure generation methods
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 | PubMed | Europe PMC
 
[42]
2023 | Published | Journal Article | IST-REx-ID: 13216 | OA
Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane
R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical Society 145 (2023) 14894–14902.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[41]
2023 | Published | Journal Article | IST-REx-ID: 12879 | OA
Physics-inspired machine learning of localized intensive properties
K. Chen, C. Kunkel, B. Cheng, K. Reuter, J.T. Margraf, Chemical Science (2023).
[Published Version] View | Files available | DOI | WoS
 
[40]
2023 | Published | Journal Article | IST-REx-ID: 12912 | OA
Computing chemical potentials of adsorbed or confined fluids
R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 
[39]
2023 | Published | Journal Article | IST-REx-ID: 14425 | OA
Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations
Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature Communications 14 (2023).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 
[38]
2023 | Published | Journal Article | IST-REx-ID: 12702 | OA
Thermodynamics of diamond formation from hydrocarbon mixtures in planets
B. Cheng, S. Hamel, M. Bethkenhagen, Nature Communications 14 (2023).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[37]
2023 | Published | Journal Article | IST-REx-ID: 14603 | OA
A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals
A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[36]
2023 | Research Data Reference | IST-REx-ID: 14619 | OA
BingqingCheng/solubility: V1.0
B. Cheng, (2023).
[Published Version] View | Files available | DOI | Download Published Version (ext.)
 
[35]
2022 | Published | Journal Article | IST-REx-ID: 11937 | OA
Thermodynamics of high-pressure ice phases explored with atomistic simulations
A. Reinhardt, M. Bethkenhagen, F. Coppari, M. Millot, S. Hamel, B. Cheng, Nature Communications 13 (2022).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[34]
2022 | Published | Journal Article | IST-REx-ID: 12128 | OA
BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale
C. Poelking, F.A. Faber, B. Cheng, Machine Learning: Science and Technology 3 (2022).
[Published Version] View | Files available | DOI | WoS
 
[33]
2022 | Published | Journal Article | IST-REx-ID: 10827 | OA
High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential
J.G. Lee, C.J. Pickard, B. Cheng, The Journal of Chemical Physics 156 (2022).
[Preprint] View | DOI | Download Preprint (ext.) | WoS | PubMed | Europe PMC | arXiv
 
[32]
2022 | Published | Journal Article | IST-REx-ID: 12249 | OA
Computing chemical potentials of solutions from structure factors
B. Cheng, The Journal of Chemical Physics 157 (2022).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[31]
2022 | Published | Journal Article | IST-REx-ID: 9695 | OA
Ranking the information content of distance measures
A. Glielmo, C. Zeni, B. Cheng, G. Csanyi, A. Laio, PNAS Nexus 1 (2022).
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[30]
2021 | Published | Journal Article | IST-REx-ID: 9669 | OA
Quantum-mechanical exploration of the phase diagram of water
A. Reinhardt, B. Cheng, Nature Communications 12 (2021).
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[29]
2021 | Published | Journal Article | IST-REx-ID: 9698 | OA
Combining machine learning and computational chemistry for predictive insights into chemical systems
J.A. Keith, V. Valentin Vassilev-Galindo, B. Cheng, S. Chmiela, M. Gastegger, K.-R. Müller, A. Tkatchenko, Chemical Reviews 121 (2021) 9816–9872.
[Published Version] View | DOI | Download Published Version (ext.) | arXiv
 
[28]
2021 | Published | Journal Article | IST-REx-ID: 19909
Phase behaviours of superionic water at planetary conditions
B. Cheng, M. Bethkenhagen, C.J. Pickard, S. Hamel, Nature Physics 17 (2021) 1228–1232.
[Preprint] View | Files available | DOI | arXiv
 
[27]
2021 | Submitted | Preprint | IST-REx-ID: 9696 | OA
Predicting the phase behaviors of superionic water at planetary conditions
B. Cheng, M. Bethkenhagen, C.J. Pickard, S. Hamel, ArXiv (n.d.).
[Preprint] View | Files available | DOI | Download Preprint (ext.) | arXiv
 
[26]
2020 | Published | Journal Article | IST-REx-ID: 9658 | OA
Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification
B. Cheng, M. Ceriotti, G.A. Tribello, The Journal of Chemical Physics 152 (2020).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[25]
2020 | Published | Journal Article | IST-REx-ID: 9664 | OA
Computing the heat conductivity of fluids from density fluctuations
B. Cheng, D. Frenkel, Physical Review Letters 125 (2020).
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[24]
2020 | Published | Journal Article | IST-REx-ID: 9666 | OA
Predicting the phase diagram of titanium dioxide with random search and pattern recognition
A. Reinhardt, C.J. Pickard, B. Cheng, Physical Chemistry Chemical Physics 22 (2020) 12697–12705.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[23]
2020 | Published | Journal Article | IST-REx-ID: 9671 | OA
Liquid water contains the building blocks of diverse ice phases
B. Monserrat, J.G. Brandenburg, E.A. Engel, B. Cheng, Nature Communications 11 (2020).
[Published Version] View | Files available | DOI
 
[22]
2020 | Published | Journal Article | IST-REx-ID: 9675
Mapping materials and molecules
B. Cheng, R.-R. Griffiths, S. Wengert, C. Kunkel, T. Stenczel, B. Zhu, V.L. Deringer, N. Bernstein, J.T. Margraf, K. Reuter, G. Csanyi, Accounts of Chemical Research 53 (2020) 1981–1991.
View | DOI | PubMed | Europe PMC
 
[21]
2020 | Published | Journal Article | IST-REx-ID: 9685 | OA
Evidence for supercritical behaviour of high-pressure liquid hydrogen
B. Cheng, G. Mazzola, C.J. Pickard, M. Ceriotti, Nature 585 (2020) 217–220.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[20]
2020 | Submitted | Preprint | IST-REx-ID: 9699 | OA
Extracting ice phases from liquid water: Why a machine-learning water model generalizes so well
B. Monserrat, J.G. Brandenburg, E.A. Engel, B. Cheng, ArXiv (n.d.).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | arXiv
 
[19]
2019 | Published | Journal Article | IST-REx-ID: 9677 | OA
i-PI 2.0: A universal force engine for advanced molecular simulations
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
Iterative unbiasing of quasi-equilibrium sampling
F. Giberti, B. Cheng, G.A. Tribello, M. Ceriotti, Journal of Chemical Theory and Computation 16 (2019) 100–107.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[17]
2019 | Published | Journal Article | IST-REx-ID: 9689 | OA
Ab initio thermodynamics of liquid and solid water
B. Cheng, E.A. Engel, J. Behler, C. Dellago, M. Ceriotti, Proceedings of the National Academy of Sciences 116 (2019) 1110–1115.
[Published Version] View | DOI | Download Published Version (ext.) | PubMed | Europe PMC | arXiv
 
[16]
2018 | Published | Journal Article | IST-REx-ID: 9659 | OA
Communication: Computing the Tolman length for solid-liquid interfaces
B. Cheng, M. Ceriotti, The Journal of Chemical Physics 148 (2018).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[15]
2018 | Published | Journal Article | IST-REx-ID: 9665 | OA
Hydrogen diffusion and trapping in α-iron: The role of quantum and anharmonic fluctuations
B. Cheng, A.T. Paxton, M. Ceriotti, Physical Review Letters 120 (2018).
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[14]
2018 | Published | Journal Article | IST-REx-ID: 9668 | OA
Theoretical prediction of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics
B. Cheng, C. Dellago, M. Ceriotti, Physical Chemistry Chemical Physics 20 (2018) 28732–28740.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[13]
2018 | Published | Journal Article | IST-REx-ID: 9687 | OA
Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids
B. Cheng, M. Ceriotti, Physical Review B 97 (2018).
[Preprint] View | DOI | Download Preprint (ext.) | arXiv
 
[12]
2017 | Published | Journal Article | IST-REx-ID: 9660 | OA
The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit
B. Cheng, G.A. Tribello, M. Ceriotti, The Journal of Chemical Physics 147 (2017).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[11]
2017 | Published | Journal Article | IST-REx-ID: 9661 | OA
Bridging the gap between atomistic and macroscopic models of homogeneous nucleation
B. Cheng, M. Ceriotti, The Journal of Chemical Physics 146 (2017).
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[10]
2016 | Published | Journal Article | IST-REx-ID: 9681
Nuclear quantum effects in water at the triple point: Using theory as a link between experiments
B. Cheng, J. Behler, M. Ceriotti, The Journal of Physical Chemistry Letters 7 (2016) 2210–2215.
View | DOI | PubMed | Europe PMC
 
[9]
2015 | Published | Journal Article | IST-REx-ID: 9673
A new dislocation-density-function dynamics scheme for computational crystal plasticity by explicit consideration of dislocation elastic interactions
H.S. Leung, P.S.S. Leung, B. Cheng, A.H.W. Ngan, International Journal of Plasticity 67 (2015) 1–25.
View | DOI
 
[8]
2015 | Published | Journal Article | IST-REx-ID: 9684
Size dependence of yield strength simulated by a dislocation-density function dynamics approach
P.S.S. Leung, H.S. Leung, B. Cheng, A.H.W. Ngan, Modelling and Simulation in Materials Science and Engineering 23 (2015).
View | DOI
 
[7]
2015 | Published | Journal Article | IST-REx-ID: 9688 | OA
Solid-liquid interfacial free energy out of equilibrium
B. Cheng, G.A. Tribello, M. Ceriotti, Physical Review B - Condensed Matter and Materials Physics 92 (2015).
[Preprint] View | DOI | Download Preprint (ext.) | arXiv
 
[6]
2014 | Published | Journal Article | IST-REx-ID: 9662 | OA
Direct path integral estimators for isotope fractionation ratios
B. Cheng, M. Ceriotti, The Journal of Chemical Physics 141 (2014).
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[5]
2014 | Published | Journal Article | IST-REx-ID: 9686
Strength of metals under vibrations – dislocation-density-function dynamics simulations
B. Cheng, H.S. Leung, A.H.W. Ngan, Philosophical Magazine 95 (2014) 1845–1865.
View | DOI
 
[4]
2013 | Published | Journal Article | IST-REx-ID: 9663 | OA
Thermally induced solid-solid structural transition of copper nanoparticles through direct geometrical conversion
B. Cheng, A.H.W. Ngan, The Journal of Chemical Physics 138 (2013).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC
 
[3]
2013 | Published | Journal Article | IST-REx-ID: 9674
The crystal structures of sintered copper nanoparticles: A molecular dynamics study
B. Cheng, A.H.W. Ngan, International Journal of Plasticity 47 (2013) 65–79.
View | DOI
 
[2]
2013 | Published | Journal Article | IST-REx-ID: 9676
The sintering and densification behaviour of many copper nanoparticles: A molecular dynamics study
B. Cheng, A.H.W. Ngan, Computational Materials Science 74 (2013) 1–11.
View | DOI
 
[1]
2013 | Published | Journal Article | IST-REx-ID: 9682
Crystal plasticity of Cu nanocrystals during collision
B. Cheng, A.H.W. Ngan, Materials Science and Engineering: A 585 (2013) 326–334.
View | DOI
 
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49 Publications

Mark all

[49]
2025 | Published | Journal Article | IST-REx-ID: 18820 | OA
Automatic feature selection and weighting in molecular systems using Differentiable Information Imbalance
R. Wild, F. Wodaczek, V. Del Tatto, B. Cheng, A. Laio, Nature Communications 16 (2025).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[48]
2025 | Published | Journal Article | IST-REx-ID: 19495 | OA
Latent Ewald summation for machine learning of long-range interactions
B. Cheng, Npj Computational Materials 11 (2025).
[Published Version] View | Files available | DOI | arXiv
 
[47]
2025 | Epub ahead of print | Journal Article | IST-REx-ID: 20011 | OA
Thermal transport of amorphous hafnia across the glass transition
Z. Zeng, X. Liang, Z. Fan, Y. Chen, M. Simoncelli, B. Cheng, ACS Materials Letters (2025) 2695–2701.
[Published Version] View | DOI | Download Published Version (ext.)
 
[46]
2024 | Published | Journal Article | IST-REx-ID: 17322 | OA
Cartesian atomic cluster expansion for machine learning interatomic potentials
B. Cheng, Npj Computational Materials 10 (2024).
[Published Version] View | Files available | DOI | arXiv
 
[45]
2024 | Published | Journal Article | IST-REx-ID: 17278 | OA
Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures
X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024).
[Preprint] View | Files available | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[44]
2024 | Published | Journal Article | IST-REx-ID: 18452 | OA
Response matching for generating materials and molecules
B. Cheng, Journal of Chemical Theory and Computation 20 (2024) 9259–9266.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[43]
2024 | Published | Journal Article | IST-REx-ID: 18952 | OA
The seventh blind test of crystal structure prediction: Structure generation methods
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 | PubMed | Europe PMC
 
[42]
2023 | Published | Journal Article | IST-REx-ID: 13216 | OA
Reactivity of single-atom alloy nanoparticles: Modeling the dehydrogenation of propane
R. Bunting, F. Wodaczek, T. Torabi, B. Cheng, Journal of the American Chemical Society 145 (2023) 14894–14902.
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[41]
2023 | Published | Journal Article | IST-REx-ID: 12879 | OA
Physics-inspired machine learning of localized intensive properties
K. Chen, C. Kunkel, B. Cheng, K. Reuter, J.T. Margraf, Chemical Science (2023).
[Published Version] View | Files available | DOI | WoS
 
[40]
2023 | Published | Journal Article | IST-REx-ID: 12912 | OA
Computing chemical potentials of adsorbed or confined fluids
R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 
[39]
2023 | Published | Journal Article | IST-REx-ID: 14425 | OA
Mechanistic insight on water dissociation on pristine low-index TiO2 surfaces from machine learning molecular dynamics simulations
Z. Zeng, F. Wodaczek, K. Liu, F. Stein, J. Hutter, J. Chen, B. Cheng, Nature Communications 14 (2023).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 
[38]
2023 | Published | Journal Article | IST-REx-ID: 12702 | OA
Thermodynamics of diamond formation from hydrocarbon mixtures in planets
B. Cheng, S. Hamel, M. Bethkenhagen, Nature Communications 14 (2023).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[37]
2023 | Published | Journal Article | IST-REx-ID: 14603 | OA
A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals
A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[36]
2023 | Research Data Reference | IST-REx-ID: 14619 | OA
BingqingCheng/solubility: V1.0
B. Cheng, (2023).
[Published Version] View | Files available | DOI | Download Published Version (ext.)
 
[35]
2022 | Published | Journal Article | IST-REx-ID: 11937 | OA
Thermodynamics of high-pressure ice phases explored with atomistic simulations
A. Reinhardt, M. Bethkenhagen, F. Coppari, M. Millot, S. Hamel, B. Cheng, Nature Communications 13 (2022).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[34]
2022 | Published | Journal Article | IST-REx-ID: 12128 | OA
BenchML: An extensible pipelining framework for benchmarking representations of materials and molecules at scale
C. Poelking, F.A. Faber, B. Cheng, Machine Learning: Science and Technology 3 (2022).
[Published Version] View | Files available | DOI | WoS
 
[33]
2022 | Published | Journal Article | IST-REx-ID: 10827 | OA
High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential
J.G. Lee, C.J. Pickard, B. Cheng, The Journal of Chemical Physics 156 (2022).
[Preprint] View | DOI | Download Preprint (ext.) | WoS | PubMed | Europe PMC | arXiv
 
[32]
2022 | Published | Journal Article | IST-REx-ID: 12249 | OA
Computing chemical potentials of solutions from structure factors
B. Cheng, The Journal of Chemical Physics 157 (2022).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 
[31]
2022 | Published | Journal Article | IST-REx-ID: 9695 | OA
Ranking the information content of distance measures
A. Glielmo, C. Zeni, B. Cheng, G. Csanyi, A. Laio, PNAS Nexus 1 (2022).
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[30]
2021 | Published | Journal Article | IST-REx-ID: 9669 | OA
Quantum-mechanical exploration of the phase diagram of water
A. Reinhardt, B. Cheng, Nature Communications 12 (2021).
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[29]
2021 | Published | Journal Article | IST-REx-ID: 9698 | OA
Combining machine learning and computational chemistry for predictive insights into chemical systems
J.A. Keith, V. Valentin Vassilev-Galindo, B. Cheng, S. Chmiela, M. Gastegger, K.-R. Müller, A. Tkatchenko, Chemical Reviews 121 (2021) 9816–9872.
[Published Version] View | DOI | Download Published Version (ext.) | arXiv
 
[28]
2021 | Published | Journal Article | IST-REx-ID: 19909
Phase behaviours of superionic water at planetary conditions
B. Cheng, M. Bethkenhagen, C.J. Pickard, S. Hamel, Nature Physics 17 (2021) 1228–1232.
[Preprint] View | Files available | DOI | arXiv
 
[27]
2021 | Submitted | Preprint | IST-REx-ID: 9696 | OA
Predicting the phase behaviors of superionic water at planetary conditions
B. Cheng, M. Bethkenhagen, C.J. Pickard, S. Hamel, ArXiv (n.d.).
[Preprint] View | Files available | DOI | Download Preprint (ext.) | arXiv
 
[26]
2020 | Published | Journal Article | IST-REx-ID: 9658 | OA
Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification
B. Cheng, M. Ceriotti, G.A. Tribello, The Journal of Chemical Physics 152 (2020).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[25]
2020 | Published | Journal Article | IST-REx-ID: 9664 | OA
Computing the heat conductivity of fluids from density fluctuations
B. Cheng, D. Frenkel, Physical Review Letters 125 (2020).
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[24]
2020 | Published | Journal Article | IST-REx-ID: 9666 | OA
Predicting the phase diagram of titanium dioxide with random search and pattern recognition
A. Reinhardt, C.J. Pickard, B. Cheng, Physical Chemistry Chemical Physics 22 (2020) 12697–12705.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[23]
2020 | Published | Journal Article | IST-REx-ID: 9671 | OA
Liquid water contains the building blocks of diverse ice phases
B. Monserrat, J.G. Brandenburg, E.A. Engel, B. Cheng, Nature Communications 11 (2020).
[Published Version] View | Files available | DOI
 
[22]
2020 | Published | Journal Article | IST-REx-ID: 9675
Mapping materials and molecules
B. Cheng, R.-R. Griffiths, S. Wengert, C. Kunkel, T. Stenczel, B. Zhu, V.L. Deringer, N. Bernstein, J.T. Margraf, K. Reuter, G. Csanyi, Accounts of Chemical Research 53 (2020) 1981–1991.
View | DOI | PubMed | Europe PMC
 
[21]
2020 | Published | Journal Article | IST-REx-ID: 9685 | OA
Evidence for supercritical behaviour of high-pressure liquid hydrogen
B. Cheng, G. Mazzola, C.J. Pickard, M. Ceriotti, Nature 585 (2020) 217–220.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[20]
2020 | Submitted | Preprint | IST-REx-ID: 9699 | OA
Extracting ice phases from liquid water: Why a machine-learning water model generalizes so well
B. Monserrat, J.G. Brandenburg, E.A. Engel, B. Cheng, ArXiv (n.d.).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | arXiv
 
[19]
2019 | Published | Journal Article | IST-REx-ID: 9677 | OA
i-PI 2.0: A universal force engine for advanced molecular simulations
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
Iterative unbiasing of quasi-equilibrium sampling
F. Giberti, B. Cheng, G.A. Tribello, M. Ceriotti, Journal of Chemical Theory and Computation 16 (2019) 100–107.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[17]
2019 | Published | Journal Article | IST-REx-ID: 9689 | OA
Ab initio thermodynamics of liquid and solid water
B. Cheng, E.A. Engel, J. Behler, C. Dellago, M. Ceriotti, Proceedings of the National Academy of Sciences 116 (2019) 1110–1115.
[Published Version] View | DOI | Download Published Version (ext.) | PubMed | Europe PMC | arXiv
 
[16]
2018 | Published | Journal Article | IST-REx-ID: 9659 | OA
Communication: Computing the Tolman length for solid-liquid interfaces
B. Cheng, M. Ceriotti, The Journal of Chemical Physics 148 (2018).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[15]
2018 | Published | Journal Article | IST-REx-ID: 9665 | OA
Hydrogen diffusion and trapping in α-iron: The role of quantum and anharmonic fluctuations
B. Cheng, A.T. Paxton, M. Ceriotti, Physical Review Letters 120 (2018).
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[14]
2018 | Published | Journal Article | IST-REx-ID: 9668 | OA
Theoretical prediction of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics
B. Cheng, C. Dellago, M. Ceriotti, Physical Chemistry Chemical Physics 20 (2018) 28732–28740.
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[13]
2018 | Published | Journal Article | IST-REx-ID: 9687 | OA
Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids
B. Cheng, M. Ceriotti, Physical Review B 97 (2018).
[Preprint] View | DOI | Download Preprint (ext.) | arXiv
 
[12]
2017 | Published | Journal Article | IST-REx-ID: 9660 | OA
The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit
B. Cheng, G.A. Tribello, M. Ceriotti, The Journal of Chemical Physics 147 (2017).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[11]
2017 | Published | Journal Article | IST-REx-ID: 9661 | OA
Bridging the gap between atomistic and macroscopic models of homogeneous nucleation
B. Cheng, M. Ceriotti, The Journal of Chemical Physics 146 (2017).
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[10]
2016 | Published | Journal Article | IST-REx-ID: 9681
Nuclear quantum effects in water at the triple point: Using theory as a link between experiments
B. Cheng, J. Behler, M. Ceriotti, The Journal of Physical Chemistry Letters 7 (2016) 2210–2215.
View | DOI | PubMed | Europe PMC
 
[9]
2015 | Published | Journal Article | IST-REx-ID: 9673
A new dislocation-density-function dynamics scheme for computational crystal plasticity by explicit consideration of dislocation elastic interactions
H.S. Leung, P.S.S. Leung, B. Cheng, A.H.W. Ngan, International Journal of Plasticity 67 (2015) 1–25.
View | DOI
 
[8]
2015 | Published | Journal Article | IST-REx-ID: 9684
Size dependence of yield strength simulated by a dislocation-density function dynamics approach
P.S.S. Leung, H.S. Leung, B. Cheng, A.H.W. Ngan, Modelling and Simulation in Materials Science and Engineering 23 (2015).
View | DOI
 
[7]
2015 | Published | Journal Article | IST-REx-ID: 9688 | OA
Solid-liquid interfacial free energy out of equilibrium
B. Cheng, G.A. Tribello, M. Ceriotti, Physical Review B - Condensed Matter and Materials Physics 92 (2015).
[Preprint] View | DOI | Download Preprint (ext.) | arXiv
 
[6]
2014 | Published | Journal Article | IST-REx-ID: 9662 | OA
Direct path integral estimators for isotope fractionation ratios
B. Cheng, M. Ceriotti, The Journal of Chemical Physics 141 (2014).
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[5]
2014 | Published | Journal Article | IST-REx-ID: 9686
Strength of metals under vibrations – dislocation-density-function dynamics simulations
B. Cheng, H.S. Leung, A.H.W. Ngan, Philosophical Magazine 95 (2014) 1845–1865.
View | DOI
 
[4]
2013 | Published | Journal Article | IST-REx-ID: 9663 | OA
Thermally induced solid-solid structural transition of copper nanoparticles through direct geometrical conversion
B. Cheng, A.H.W. Ngan, The Journal of Chemical Physics 138 (2013).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC
 
[3]
2013 | Published | Journal Article | IST-REx-ID: 9674
The crystal structures of sintered copper nanoparticles: A molecular dynamics study
B. Cheng, A.H.W. Ngan, International Journal of Plasticity 47 (2013) 65–79.
View | DOI
 
[2]
2013 | Published | Journal Article | IST-REx-ID: 9676
The sintering and densification behaviour of many copper nanoparticles: A molecular dynamics study
B. Cheng, A.H.W. Ngan, Computational Materials Science 74 (2013) 1–11.
View | DOI
 
[1]
2013 | Published | Journal Article | IST-REx-ID: 9682
Crystal plasticity of Cu nanocrystals during collision
B. Cheng, A.H.W. Ngan, Materials Science and Engineering: A 585 (2013) 326–334.
View | DOI
 
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