C&EN

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations †

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PNAS

Sprayed water microdroplets containing dissolved pyridine spontaneously generate pyridyl anions

The well corresponds to the fully optimized structure with a N-C bond length of 1.50 Å. The highest singly occupied molecular orbital (HOMO) of the optimized structure shows delocalized π conjugation ...