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.

Overcoming the limitations of the MARTINI force field in simulations of polysaccharides
P.S. Schmalhorst, F. Deluweit, R. Scherrers, C.-P.J. Heisenberg, M.K. Sikora, Journal of Chemical Theory and Computation 13 (2017) 5039–5053.

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.