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Bingqing Cheng
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Combining machine learning and computational chemistry for predictive insights into chemical systems
JA Keith, V Vassilev-Galindo, B Cheng, S Chmiela, M Gastegger, ...
Chemical reviews 121 (16), 9816-9872, 2021
6402021
i-PI 2.0: A universal force engine for advanced molecular simulations
V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ...
Computer Physics Communications 236, 214-223, 2019
3482019
Ab initio thermodynamics of liquid and solid water
B Cheng, EA Engel, J Behler, C Dellago, M Ceriotti
Proceedings of the National Academy of Sciences 116 (4), 1110-1115, 2019
3202019
Evidence for supercritical behaviour of high-pressure liquid hydrogen
B Cheng, G Mazzola, CJ Pickard, M Ceriotti
Nature 585 (7824), 217-220, 2020
1652020
Mapping materials and molecules
B Cheng, RR Griffiths, S Wengert, C Kunkel, T Stenczel, B Zhu, ...
Accounts of Chemical Research 53 (9), 1981-1991, 2020
1122020
The sintering and densification behaviour of many copper nanoparticles: A molecular dynamics study
B Cheng, AHW Ngan
Computational materials science 74, 1-11, 2013
932013
Liquid water contains the building blocks of diverse ice phases
B Monserrat, JG Brandenburg, EA Engel, B Cheng
Nature communications 11 (1), 5757, 2020
882020
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 (12), 2210-2215, 2016
802016
Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids
B Cheng, M Ceriotti
Physical Review B 97 (5), 054102, 2018
682018
Quantum-mechanical exploration of the phase diagram of water
A Reinhardt, B Cheng
Nature communications 12 (1), 588, 2021
572021
Phase behaviours of superionic water at planetary conditions
B Cheng, M Bethkenhagen, CJ Pickard, S Hamel
Nature Physics 17, 1228–1232, 2021
522021
Hydrogen Diffusion and Trapping in -Iron: The Role of Quantum and Anharmonic Fluctuations
B Cheng, AT Paxton, M Ceriotti
Physical review letters 120 (22), 225901, 2018
522018
Solid-liquid interfacial free energy out of equilibrium
B Cheng, GA Tribello, M Ceriotti
Physical Review B 92 (18), 180102, 2015
522015
A new dislocation-density-function dynamics scheme for computational crystal plasticity by explicit consideration of dislocation elastic interactions
HS Leung, PSS Leung, B Cheng, AHW Ngan
International Journal of Plasticity 67, 1-25, 2015
502015
GAUCHE: a library for Gaussian processes in chemistry
RR Griffiths, L Klarner, H Moss, A Ravuri, S Truong, Y Du, S Stanton, ...
Advances in Neural Information Processing Systems 36, 2024
462024
Direct path integral estimators for isotope fractionation ratios
B Cheng, M Ceriotti
The Journal of chemical physics 141 (24), 2014
462014
The crystal structures of sintered copper nanoparticles: A molecular dynamics study
B Cheng, AHW Ngan
International Journal of Plasticity 47, 65-79, 2013
462013
Ranking the information content of distance measures
A Glielmo, C Zeni, B Cheng, G Csányi, A Laio
PNAS nexus 1 (2), pgac039, 2022
402022
Computing the heat conductivity of fluids from density fluctuations
B Cheng, D Frenkel
Physical Review Letters 125 (13), 130602, 2020
362020
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 (1), 6131, 2023
322023
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