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4 Publications
2024 | Published | Journal Article | IST-REx-ID: 18452 | 
Cheng B. Response matching for generating materials and molecules. Journal of Chemical Theory and Computation. 2024;20(20):9259-9266. doi:10.1021/acs.jctc.4c00998
[Published Version]
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| PubMed | Europe PMC
| arXiv
2019 | Published | Journal Article | IST-REx-ID: 9680 |
Giberti F, Cheng B, Tribello GA, Ceriotti M. Iterative unbiasing of quasi-equilibrium sampling. Journal of Chemical Theory and Computation. 2019;16(1):100-107. doi:10.1021/acs.jctc.9b00907
[Preprint]
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| arXiv
2017 | Published | Journal Article | IST-REx-ID: 804 |
Schmalhorst PS, Deluweit F, Scherrers R, Heisenberg C-PJ, Sikora MK. Overcoming the limitations of the MARTINI force field in simulations of polysaccharides. Journal of Chemical Theory and Computation. 2017;13(10):5039-5053. doi:10.1021/acs.jctc.7b00374
[Submitted Version]
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| WoS
| arXiv
2015 | Published | Journal Article | IST-REx-ID: 17967
Ding W, Koepf M, Koenigsmann C, et al. Computational design of intrinsic molecular rectifiers based on asymmetric functionalization of N-Phenylbenzamide. Journal of Chemical Theory and Computation. 2015;11(12):5888-5896. doi:10.1021/acs.jctc.5b00823
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| PubMed | Europe PMC