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Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach

D Dargent1, E L Zins, B Madebène

  • 1Sorbonne Universités, UPMC Univ. Paris 06, MONARIS, UMR 8233, Université Pierre et Marie Curie, Pr. M. Esmaïl Alikhani CC 49, 4 place Jussieu, 75252, Paris, France.

Journal of Molecular Modeling
|July 31, 2015
PubMed
Summary

Researchers explored diacetyl/water complexes, relevant to atmospheric chemistry. A novel six-step method identified a third isomer, expanding understanding of these noncovalent interactions.

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