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4 Publications


2024 | Published | Journal Article | IST-REx-ID: 18452 | OA
Response matching for generating materials and molecules
B. Cheng, Journal of Chemical Theory and Computation 20 (2024) 9259–9266.
[Published Version] View | Files available | DOI | PubMed | Europe PMC | arXiv
 

2019 | Published | Journal Article | IST-REx-ID: 9680 | OA
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] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 

2017 | Published | Journal Article | IST-REx-ID: 804 | OA
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.
[Submitted Version] View | DOI | Download Submitted Version (ext.) | WoS | arXiv
 

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.
View | DOI | PubMed | Europe PMC
 

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