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3 Publications
2024 | Published | Journal Article | IST-REx-ID: 18452 | 
Response matching for generating materials and molecules
B. Cheng, Journal of Chemical Theory and Computation 20 (2024) 9259–9266.
[Published Version]
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B. Cheng, Journal of Chemical Theory and Computation 20 (2024) 9259–9266.
2019 | Published | Journal Article | IST-REx-ID: 9680 |
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.
[Preprint]
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F. Giberti, B. Cheng, G.A. Tribello, M. Ceriotti, Journal of Chemical Theory and Computation 16 (2019) 100–107.
2015 | Published | Journal Article | IST-REx-ID: 17967
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.
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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.