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19 Publications


2024 | Journal Article | IST-REx-ID: 15052
Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in AxXB6-type perovskites
R. Cheng, Z. Zeng, C. Wang, N. Ouyang, Y. Chen, Physical Review B 109 (2024).
View | DOI
 

2024 | Journal Article | IST-REx-ID: 15311 | OA
Pushing thermal conductivity to its lower limit in crystals with simple structures
Z. Zeng, X. Shen, R. Cheng, O. Perez, N. Ouyang, Z. Fan, P. Lemoine, B. Raveau, E. Guilmeau, Y. Chen, Nature Communications 15 (2024).
[Published Version] View | Files available | DOI | arXiv
 

2024 | Journal Article | IST-REx-ID: 15359 | OA
Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials
H. Dong, Y. Shi, P. Ying, K. Xu, T. Liang, Y. Wang, Z. Zeng, X. Wu, W. Zhou, S. Xiong, S. Chen, Z. Fan, Journal of Applied Physics 135 (2024).
[Preprint] View | Files available | DOI | arXiv
 

2023 | 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
 

2023 | 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
 

2023 | 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
 

2023 | Journal Article | IST-REx-ID: 13039
Ab initio calculation of the reflectivity of molecular fluids under shock compression
M. French, M. Bethkenhagen, A. Ravasio, J.A. Hernandez, Physical Review B 107 (2023).
View | DOI | WoS
 

2023 | Journal Article | IST-REx-ID: 13231 | OA
X-ray Thomson scattering spectra from density functional theory molecular dynamics simulations based on a modified Chihara formula
M. Schörner, M. Bethkenhagen, T. Döppner, D. Kraus, L.B. Fletcher, S.H. Glenzer, R. Redmer, Physical Review E 107 (2023).
[Preprint] View | DOI | Download Preprint (ext.) | WoS | arXiv
 

2023 | 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
 

2023 | Journal Article | IST-REx-ID: 13118
Melting curve of superionic ammonia at planetary interior conditions
J.-A. Hernandez, M. Bethkenhagen, S. Ninet, M. French, A. Benuzzi-Mounaix, F. Datchi, M. Guarguaglini, F. Lefevre, F. Occelli, R. Redmer, T. Vinci, A. Ravasio, Nature Physics 19 (2023) 1280–1285.
View | Files available | DOI | WoS
 

2023 | Journal Article | IST-REx-ID: 14605
Role of high-order lattice anharmonicity in the phonon thermal transport of silver halide AgX (X=Cl,Br, I)
N. Ouyang, Z. Zeng, C. Wang, Q. Wang, Y. Chen, Physical Review B 108 (2023).
View | DOI
 

2023 | 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 | arXiv
 

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.)
 

2023 | 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
 

2022 | 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 | arXiv
 

2022 | 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
 

2022 | 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
 

2022 | 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
 

2022 | 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 | Download Published Version (ext.) | arXiv
 

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