Tunnelling in cyclocarbenes: an application of Semiclassical Transition State Theory in reduced dimensions
Methods to calculate rates of chemical reactions ab initio, in reduced dimensions, using Semiclassical Transition State Theory have recently been formulated. Here we further develop its application to unimolecular reactions where the choice of active degrees of freedom is not clear a priori. We desc...
| Autors principals: | , , |
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| Format: | Journal article |
| Idioma: | English |
| Publicat: |
Elsevier
2019
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