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5 Publications
2025 | Published | Journal Article | IST-REx-ID: 20704
Tuo P, Zeng Z, Chen J, Cheng B. 2025. Scalable multitemperature free energy sampling of classical Ising spin states. Journal of Chemical Theory and Computation. 21(22), 11427–11435.
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2025 | Published | Journal Article | IST-REx-ID: 20926 | 
Kim D, Wang X, Vargas S, Zhong P, King DS, Inizan TJ, Cheng B. 2025. A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials. Journal of Chemical Theory and Computation. 21(24), 12709–12724.
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2024 | Published | Journal Article | IST-REx-ID: 18452 |
Cheng B. 2024. Response matching for generating materials and molecules. Journal of Chemical Theory and Computation. 20(20), 9259–9266.
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| arXiv
2019 | Published | Journal Article | IST-REx-ID: 9680 |
Giberti F, Cheng B, Tribello GA, Ceriotti M. 2019. Iterative unbiasing of quasi-equilibrium sampling. Journal of Chemical Theory and Computation. 16(1), 100–107.
[Preprint]
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2015 | Published | Journal Article | IST-REx-ID: 17967
Ding W, Koepf M, Koenigsmann C, Batra A, Venkataraman L, Negre CFA, Brudvig GW, Crabtree RH, Schmuttenmaer CA, Batista VS. 2015. Computational design of intrinsic molecular rectifiers based on asymmetric functionalization of N-Phenylbenzamide. Journal of Chemical Theory and Computation. 11(12), 5888–5896.
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