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...
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| Формат: | Дисертація |
| Опубліковано: |
2016
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