Scalable multitemperature free energy sampling of classical Ising spin states
P. Tuo, Z. Zeng, J. Chen, B. Cheng, Journal of Chemical Theory and Computation 21 (2025) 11427–11435.

A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials
D. Kim, X. Wang, S. Vargas, P. Zhong, D.S. King, T.J. Inizan, B. Cheng, Journal of Chemical Theory and Computation 21 (2025) 12709–12724.

Response matching for generating materials and molecules
B. Cheng, Journal of Chemical Theory and Computation 20 (2024) 9259–9266.

Iterative unbiasing of quasi-equilibrium sampling
F. Giberti, B. Cheng, G.A. Tribello, M. Ceriotti, Journal of Chemical Theory and Computation 16 (2019) 100–107.

Computational design of intrinsic molecular rectifiers based on asymmetric functionalization of N-Phenylbenzamide
W. Ding, M. Koepf, C. Koenigsmann, A. Batra, L. Venkataraman, C.F.A. Negre, G.W. Brudvig, R.H. Crabtree, C.A. Schmuttenmaer, V.S. Batista, Journal of Chemical Theory and Computation 11 (2015) 5888–5896.