Efficient methods and practical guidelines for simulating isotope effects.
The shift in chemical equilibria due to isotope substitution is frequently exploited to obtain insight into a wide variety of chemical and physical processes. It is a purely quantum mechanical effect, which can be computed exactly using simulations based on the path integral formalism. Here we discu...
| Autori principali: | , |
|---|---|
| Natura: | Journal article |
| Lingua: | English |
| Pubblicazione: |
American Institute of Physics
2013
|