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Dral's Group AI-enhanced computational chemistry | LOOKING FOR POSTDOCS WITH DIFFERENT EXPERTISE (QM AND ML METHOD DEVELOPMENT, SOLID-STATE MEHOD DEVELOPMENT, APPLICATIONS AND MORE)

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Tag: J. Mol. Model.

Method Development, Nanoelectronics, News, Semiempirical Methods

The Unrestricted Local Properties

Pavlo Dral Jun 24, 2014 Tagged with AM1, J. Mol. Model., local EA, local IE, SQC

Did you know that the reactivity of alkyl radicals towards H-abstraction is related to their electron accepting properties? And that alkyl cations are much more reactive than alkyl radicals for the same reason? The same tool that clearly visualizes these …

The Unrestricted Local Properties Read more →

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