Computing chemical potentials of adsorbed or confined fluids
R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).

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).

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).

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.

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.

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).

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).

BingqingCheng/solubility: .0
B. Cheng, (2023).

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).

High-pressure phase behaviors of titanium dioxide revealed by a -learning potential
J.G. Lee, C.J. Pickard, B. Cheng, The Journal of Chemical Physics 156 (2022).

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).

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).

Computing chemical potentials of solutions from structure factors
B. Cheng, The Journal of Chemical Physics 157 (2022).

Ranking the information content of distance measures
A. Glielmo, C. Zeni, B. Cheng, G. Csanyi, A. Laio, PNAS Nexus 1 (2022).