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Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks

  • Published:2024-06-26 Issue:13 Volume:20 Page:5695-5707
  • ISSN:1549-9618
  • Container-title:Journal of Chemical Theory and Computation
  • language:en
  • Short-container-title:J. Chem. Theory Comput.

Author:

Brozos Christoforos12,Rittig Jan G.2ORCID,Bhattacharya Sandip1,Akanny Elie1,Kohlmann Christina1,Mitsos Alexander234ORCID

Affiliation:

1. BASF Personal Care and Nutrition GmbH, Henkelstrasse 67, 40589 Duesseldorf, Germany

2. Process Systems Engineering (AVT.SVT), RWTH Aachen University, 52074 Aachen, Germany

3. Institute of Energy and Climate Research IEK-10─Energy Systems Engineering, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

4. JARA Center for Simulation and Data Science (CSD), 52056 Aachen, Germany

Funder

Deutsche Forschungsgemeinschaft

Helmholtz School for Data Science in Life, Earth and Energy

BASF Personal Care and Nutrition GmbH

Publisher

American Chemical Society (ACS)

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Self-supervised graph neural networks for polymer property prediction;Molecular Systems Design & Engineering;2024
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