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Approximate inclusion of quantum effects in transition path sampling
We propose a method for incorporating nuclear quantum effects in transition path sampling studies of systems that consist of a few degrees of freedom that must be treated quantum mechanically, while the rest are classical-like. We used the normal mode centroid method to describe the quantum subsyste...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2802259/ https://ncbi.nlm.nih.gov/pubmed/20001028 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3272793 |
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