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Dr. Bartłomiej M. Szyja, Anna Antoniou and Prof. Dr. Nikos L. Doltsinis Kinetically Controlled Formation of Formamide Trimer from First Principles ChemPhysChem 14

Article first published online: 15 OCT 2012 | DOI: 10.1002/cphc.201200700

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Getting together: The formation of formamide trimers is simulated using Car–Parrinello molecular dynamics. A variety of different initial setups are compared to study the effects of spatial arrangement, concentration, and temperature on the trimer product distribution. The picture shows snapshots from a run at 100 K.

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