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15 Publications

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
 

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