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Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble
[Image: see text] A new formulation of the Reaction Ensemble Monte Carlo technique (RxMC) combined with the Continuous Fractional Component Monte Carlo method is presented. This method is denoted by serial Rx/CFC. The key ingredient is that fractional molecules of either reactants or reaction produc...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2017
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5597954/ https://ncbi.nlm.nih.gov/pubmed/28737933 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00092 |
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