30 Publications

Mark all

[30]
2021 | Journal Article | IST-REx-ID: 9669 | OA
A. Reinhardt and B. Cheng, “Quantum-mechanical exploration of the phase diagram of water,” Nature Communications, vol. 12, no. 1. Springer Nature, 2021.
View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[29]
2021 | Preprint | IST-REx-ID: 9695 | OA
A. Glielmo, C. Zeni, B. Cheng, G. Csanyi, and A. Laio, “Ranking the information content of distance measures,” arXiv. .
View | Download Preprint (ext.) | arXiv
 
[28]
2021 | Preprint | IST-REx-ID: 9696 | OA
B. Cheng, M. Bethkenhagen, C. J. Pickard, and S. Hamel, “Predicting the phase behaviors of superionic water at planetary conditions,” arXiv. .
View | Download Preprint (ext.) | arXiv
 
[27]
2021 | Preprint | IST-REx-ID: 9698 | OA
J. A. Keith et al., “Combining machine learning and computational chemistry for predictive insights into chemical systems,” arXiv. .
View | Download Submitted Version (ext.) | arXiv
 
[26]
2020 | Journal Article | IST-REx-ID: 9658 | OA
B. Cheng, M. Ceriotti, and G. A. Tribello, “Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification,” The Journal of Chemical Physics, vol. 152, no. 4. AIP Publishing, 2020.
View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[25]
2020 | Journal Article | IST-REx-ID: 9666 | OA
A. Reinhardt, C. J. Pickard, and B. Cheng, “Predicting the phase diagram of titanium dioxide with random search and pattern recognition,” Physical Chemistry Chemical Physics, vol. 22, no. 22. Royal Society of Chemistry, pp. 12697–12705, 2020.
View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[24]
2020 | Journal Article | IST-REx-ID: 9671 | OA
B. Monserrat, J. G. Brandenburg, E. A. Engel, and B. Cheng, “Liquid water contains the building blocks of diverse ice phases,” Nature Communications, vol. 11, no. 1. Springer Nature, 2020.
View | Files available | DOI
 
[23]
2020 | Journal Article | IST-REx-ID: 9675
B. Cheng et al., “Mapping materials and molecules,” Accounts of Chemical Research, vol. 53, no. 9. American Chemical Society, pp. 1981–1991, 2020.
View | DOI | PubMed | Europe PMC
 
[22]
2020 | Preprint | IST-REx-ID: 9699 | OA
B. Monserrat, J. G. Brandenburg, E. A. Engel, and B. Cheng, “Extracting ice phases from liquid water: Why a machine-learning water model generalizes so well,” arXiv. .
View | Download Submitted Version (ext.) | arXiv
 
[21]
2020 | Journal Article | IST-REx-ID: 9664 | OA
B. Cheng and D. Frenkel, “Computing the heat conductivity of fluids from density fluctuations,” Physical Review Letters, vol. 125, no. 13. American Physical Society, 2020.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[20]
2020 | Journal Article | IST-REx-ID: 9685 | OA
B. Cheng, G. Mazzola, C. J. Pickard, and M. Ceriotti, “Evidence for supercritical behaviour of high-pressure liquid hydrogen,” Nature, vol. 585, no. 7824. Springer Nature, pp. 217–220, 2020.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[19]
2019 | Journal Article | IST-REx-ID: 9689 | OA
B. Cheng, E. A. Engel, J. Behler, C. Dellago, and M. Ceriotti, “Ab initio thermodynamics of liquid and solid water,” Proceedings of the National Academy of Sciences, vol. 116, no. 4. National Academy of Sciences, pp. 1110–1115, 2019.
View | DOI | Download Published Version (ext.) | PubMed | Europe PMC | arXiv
 
[18]
2019 | Journal Article | IST-REx-ID: 9677 | OA
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.
View | DOI | Download Preprint (ext.) | arXiv
 
[17]
2019 | Journal Article | IST-REx-ID: 9680 | OA
F. Giberti, B. Cheng, G. A. Tribello, and M. Ceriotti, “Iterative unbiasing of quasi-equilibrium sampling,” Journal of Chemical Theory and Computation, vol. 16, no. 1. American Chemical Society, pp. 100–107, 2019.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[16]
2018 | Journal Article | IST-REx-ID: 9659 | OA
B. Cheng and M. Ceriotti, “Communication: Computing the Tolman length for solid-liquid interfaces,” The Journal of Chemical Physics, vol. 148, no. 23. AIP Publishing, 2018.
View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[15]
2018 | Journal Article | IST-REx-ID: 9668 | OA
B. Cheng, C. Dellago, and M. Ceriotti, “Theoretical prediction of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics,” Physical Chemistry Chemical Physics, vol. 20, no. 45. Royal Society of Chemistry, pp. 28732–28740, 2018.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[14]
2018 | Journal Article | IST-REx-ID: 9665 | OA
B. Cheng, A. T. Paxton, and M. Ceriotti, “Hydrogen diffusion and trapping in α-iron: The role of quantum and anharmonic fluctuations,” Physical Review Letters, vol. 120, no. 22. American Physical Society, 2018.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[13]
2018 | Journal Article | IST-REx-ID: 9687 | OA
B. Cheng and M. Ceriotti, “Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids,” Physical Review B, vol. 97, no. 5. American Physical Society, 2018.
View | DOI | Download Preprint (ext.) | arXiv
 
[12]
2017 | Journal Article | IST-REx-ID: 9660 | OA
B. Cheng, G. A. Tribello, and M. Ceriotti, “The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit,” The Journal of Chemical Physics, vol. 147, no. 10. AIP Publishing, 2017.
View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[11]
2017 | Journal Article | IST-REx-ID: 9661 | OA
B. Cheng and M. Ceriotti, “Bridging the gap between atomistic and macroscopic models of homogeneous nucleation,” The Journal of Chemical Physics, vol. 146, no. 3. AIP Publishing, 2017.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[10]
2016 | Journal Article | IST-REx-ID: 9681
B. Cheng, J. Behler, and M. Ceriotti, “Nuclear quantum effects in water at the triple point: Using theory as a link between experiments,” The Journal of Physical Chemistry Letters, vol. 7, no. 12. American Chemical Society, pp. 2210–2215, 2016.
View | DOI | PubMed | Europe PMC
 
[9]
2015 | Journal Article | IST-REx-ID: 9673
H. S. Leung, P. S. S. Leung, B. Cheng, and A. H. W. Ngan, “A new dislocation-density-function dynamics scheme for computational crystal plasticity by explicit consideration of dislocation elastic interactions,” International Journal of Plasticity, vol. 67. Elsevier, pp. 1–25, 2015.
View | DOI
 
[8]
2015 | Journal Article | IST-REx-ID: 9684
P. S. S. Leung, H. S. Leung, B. Cheng, and A. H. W. Ngan, “Size dependence of yield strength simulated by a dislocation-density function dynamics approach,” Modelling and Simulation in Materials Science and Engineering, vol. 23, no. 3. IOP Publishing, 2015.
View | DOI
 
[7]
2015 | Journal Article | IST-REx-ID: 9688 | OA
B. Cheng, G. A. Tribello, and M. Ceriotti, “Solid-liquid interfacial free energy out of equilibrium,” Physical Review B - Condensed Matter and Materials Physics, vol. 92, no. 18. American Physical Society, 2015.
View | DOI | Download Preprint (ext.) | arXiv
 
[6]
2014 | Journal Article | IST-REx-ID: 9686
B. Cheng, H. S. Leung, and A. H. W. Ngan, “Strength of metals under vibrations – dislocation-density-function dynamics simulations,” Philosophical Magazine, vol. 95, no. 16–18. Taylor & Francis, pp. 1845–1865, 2014.
View | DOI
 
[5]
2014 | Journal Article | IST-REx-ID: 9662 | OA
B. Cheng and M. Ceriotti, “Direct path integral estimators for isotope fractionation ratios,” The Journal of Chemical Physics, vol. 141, no. 24. AIP Publishing, 2014.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[4]
2013 | Journal Article | IST-REx-ID: 9674
B. Cheng and A. H. W. Ngan, “The crystal structures of sintered copper nanoparticles: A molecular dynamics study,” International Journal of Plasticity, vol. 47. Elsevier, pp. 65–79, 2013.
View | DOI
 
[3]
2013 | Journal Article | IST-REx-ID: 9676
B. Cheng and A. H. W. Ngan, “The sintering and densification behaviour of many copper nanoparticles: A molecular dynamics study,” Computational Materials Science, vol. 74. Elsevier, pp. 1–11, 2013.
View | DOI
 
[2]
2013 | Journal Article | IST-REx-ID: 9682
B. Cheng and A. H. W. Ngan, “Crystal plasticity of Cu nanocrystals during collision,” Materials Science and Engineering: A, vol. 585. Elsevier, pp. 326–334, 2013.
View | DOI
 
[1]
2013 | Journal Article | IST-REx-ID: 9663 | OA
B. Cheng and A. H. W. Ngan, “Thermally induced solid-solid structural transition of copper nanoparticles through direct geometrical conversion,” The Journal of Chemical Physics, vol. 138, no. 16. AIP Publishing, 2013.
View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC
 

Search

Filter Publications

30 Publications

Mark all

[30]
2021 | Journal Article | IST-REx-ID: 9669 | OA
A. Reinhardt and B. Cheng, “Quantum-mechanical exploration of the phase diagram of water,” Nature Communications, vol. 12, no. 1. Springer Nature, 2021.
View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[29]
2021 | Preprint | IST-REx-ID: 9695 | OA
A. Glielmo, C. Zeni, B. Cheng, G. Csanyi, and A. Laio, “Ranking the information content of distance measures,” arXiv. .
View | Download Preprint (ext.) | arXiv
 
[28]
2021 | Preprint | IST-REx-ID: 9696 | OA
B. Cheng, M. Bethkenhagen, C. J. Pickard, and S. Hamel, “Predicting the phase behaviors of superionic water at planetary conditions,” arXiv. .
View | Download Preprint (ext.) | arXiv
 
[27]
2021 | Preprint | IST-REx-ID: 9698 | OA
J. A. Keith et al., “Combining machine learning and computational chemistry for predictive insights into chemical systems,” arXiv. .
View | Download Submitted Version (ext.) | arXiv
 
[26]
2020 | Journal Article | IST-REx-ID: 9658 | OA
B. Cheng, M. Ceriotti, and G. A. Tribello, “Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification,” The Journal of Chemical Physics, vol. 152, no. 4. AIP Publishing, 2020.
View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[25]
2020 | Journal Article | IST-REx-ID: 9666 | OA
A. Reinhardt, C. J. Pickard, and B. Cheng, “Predicting the phase diagram of titanium dioxide with random search and pattern recognition,” Physical Chemistry Chemical Physics, vol. 22, no. 22. Royal Society of Chemistry, pp. 12697–12705, 2020.
View | Files available | DOI | PubMed | Europe PMC | arXiv
 
[24]
2020 | Journal Article | IST-REx-ID: 9671 | OA
B. Monserrat, J. G. Brandenburg, E. A. Engel, and B. Cheng, “Liquid water contains the building blocks of diverse ice phases,” Nature Communications, vol. 11, no. 1. Springer Nature, 2020.
View | Files available | DOI
 
[23]
2020 | Journal Article | IST-REx-ID: 9675
B. Cheng et al., “Mapping materials and molecules,” Accounts of Chemical Research, vol. 53, no. 9. American Chemical Society, pp. 1981–1991, 2020.
View | DOI | PubMed | Europe PMC
 
[22]
2020 | Preprint | IST-REx-ID: 9699 | OA
B. Monserrat, J. G. Brandenburg, E. A. Engel, and B. Cheng, “Extracting ice phases from liquid water: Why a machine-learning water model generalizes so well,” arXiv. .
View | Download Submitted Version (ext.) | arXiv
 
[21]
2020 | Journal Article | IST-REx-ID: 9664 | OA
B. Cheng and D. Frenkel, “Computing the heat conductivity of fluids from density fluctuations,” Physical Review Letters, vol. 125, no. 13. American Physical Society, 2020.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[20]
2020 | Journal Article | IST-REx-ID: 9685 | OA
B. Cheng, G. Mazzola, C. J. Pickard, and M. Ceriotti, “Evidence for supercritical behaviour of high-pressure liquid hydrogen,” Nature, vol. 585, no. 7824. Springer Nature, pp. 217–220, 2020.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[19]
2019 | Journal Article | IST-REx-ID: 9689 | OA
B. Cheng, E. A. Engel, J. Behler, C. Dellago, and M. Ceriotti, “Ab initio thermodynamics of liquid and solid water,” Proceedings of the National Academy of Sciences, vol. 116, no. 4. National Academy of Sciences, pp. 1110–1115, 2019.
View | DOI | Download Published Version (ext.) | PubMed | Europe PMC | arXiv
 
[18]
2019 | Journal Article | IST-REx-ID: 9677 | OA
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.
View | DOI | Download Preprint (ext.) | arXiv
 
[17]
2019 | Journal Article | IST-REx-ID: 9680 | OA
F. Giberti, B. Cheng, G. A. Tribello, and M. Ceriotti, “Iterative unbiasing of quasi-equilibrium sampling,” Journal of Chemical Theory and Computation, vol. 16, no. 1. American Chemical Society, pp. 100–107, 2019.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[16]
2018 | Journal Article | IST-REx-ID: 9659 | OA
B. Cheng and M. Ceriotti, “Communication: Computing the Tolman length for solid-liquid interfaces,” The Journal of Chemical Physics, vol. 148, no. 23. AIP Publishing, 2018.
View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[15]
2018 | Journal Article | IST-REx-ID: 9668 | OA
B. Cheng, C. Dellago, and M. Ceriotti, “Theoretical prediction of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics,” Physical Chemistry Chemical Physics, vol. 20, no. 45. Royal Society of Chemistry, pp. 28732–28740, 2018.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[14]
2018 | Journal Article | IST-REx-ID: 9665 | OA
B. Cheng, A. T. Paxton, and M. Ceriotti, “Hydrogen diffusion and trapping in α-iron: The role of quantum and anharmonic fluctuations,” Physical Review Letters, vol. 120, no. 22. American Physical Society, 2018.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[13]
2018 | Journal Article | IST-REx-ID: 9687 | OA
B. Cheng and M. Ceriotti, “Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids,” Physical Review B, vol. 97, no. 5. American Physical Society, 2018.
View | DOI | Download Preprint (ext.) | arXiv
 
[12]
2017 | Journal Article | IST-REx-ID: 9660 | OA
B. Cheng, G. A. Tribello, and M. Ceriotti, “The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit,” The Journal of Chemical Physics, vol. 147, no. 10. AIP Publishing, 2017.
View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 
[11]
2017 | Journal Article | IST-REx-ID: 9661 | OA
B. Cheng and M. Ceriotti, “Bridging the gap between atomistic and macroscopic models of homogeneous nucleation,” The Journal of Chemical Physics, vol. 146, no. 3. AIP Publishing, 2017.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[10]
2016 | Journal Article | IST-REx-ID: 9681
B. Cheng, J. Behler, and M. Ceriotti, “Nuclear quantum effects in water at the triple point: Using theory as a link between experiments,” The Journal of Physical Chemistry Letters, vol. 7, no. 12. American Chemical Society, pp. 2210–2215, 2016.
View | DOI | PubMed | Europe PMC
 
[9]
2015 | Journal Article | IST-REx-ID: 9673
H. S. Leung, P. S. S. Leung, B. Cheng, and A. H. W. Ngan, “A new dislocation-density-function dynamics scheme for computational crystal plasticity by explicit consideration of dislocation elastic interactions,” International Journal of Plasticity, vol. 67. Elsevier, pp. 1–25, 2015.
View | DOI
 
[8]
2015 | Journal Article | IST-REx-ID: 9684
P. S. S. Leung, H. S. Leung, B. Cheng, and A. H. W. Ngan, “Size dependence of yield strength simulated by a dislocation-density function dynamics approach,” Modelling and Simulation in Materials Science and Engineering, vol. 23, no. 3. IOP Publishing, 2015.
View | DOI
 
[7]
2015 | Journal Article | IST-REx-ID: 9688 | OA
B. Cheng, G. A. Tribello, and M. Ceriotti, “Solid-liquid interfacial free energy out of equilibrium,” Physical Review B - Condensed Matter and Materials Physics, vol. 92, no. 18. American Physical Society, 2015.
View | DOI | Download Preprint (ext.) | arXiv
 
[6]
2014 | Journal Article | IST-REx-ID: 9686
B. Cheng, H. S. Leung, and A. H. W. Ngan, “Strength of metals under vibrations – dislocation-density-function dynamics simulations,” Philosophical Magazine, vol. 95, no. 16–18. Taylor & Francis, pp. 1845–1865, 2014.
View | DOI
 
[5]
2014 | Journal Article | IST-REx-ID: 9662 | OA
B. Cheng and M. Ceriotti, “Direct path integral estimators for isotope fractionation ratios,” The Journal of Chemical Physics, vol. 141, no. 24. AIP Publishing, 2014.
View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 
[4]
2013 | Journal Article | IST-REx-ID: 9674
B. Cheng and A. H. W. Ngan, “The crystal structures of sintered copper nanoparticles: A molecular dynamics study,” International Journal of Plasticity, vol. 47. Elsevier, pp. 65–79, 2013.
View | DOI
 
[3]
2013 | Journal Article | IST-REx-ID: 9676
B. Cheng and A. H. W. Ngan, “The sintering and densification behaviour of many copper nanoparticles: A molecular dynamics study,” Computational Materials Science, vol. 74. Elsevier, pp. 1–11, 2013.
View | DOI
 
[2]
2013 | Journal Article | IST-REx-ID: 9682
B. Cheng and A. H. W. Ngan, “Crystal plasticity of Cu nanocrystals during collision,” Materials Science and Engineering: A, vol. 585. Elsevier, pp. 326–334, 2013.
View | DOI
 
[1]
2013 | Journal Article | IST-REx-ID: 9663 | OA
B. Cheng and A. H. W. Ngan, “Thermally induced solid-solid structural transition of copper nanoparticles through direct geometrical conversion,” The Journal of Chemical Physics, vol. 138, no. 16. AIP Publishing, 2013.
View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC
 

Search

Filter Publications