Reduced dimensionality transition state theory with multi-dimensional tunnelling
<p>Full-dimensional quantum reactive scattering (QRS) calculations provide the most accurate dynamical results which include the rate constants for a chemical reaction. However, the computational costs involved in the calculations scale significantly with the size of the reacting system. Tr...
| Autore principale: | |
|---|---|
| Altri autori: | |
| Natura: | Tesi |
| Pubblicazione: |
2016
|