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The Effects of Computational Modeling Errors on the Estimation of Statistical Mechanical Variables
Computational models used in the estimation of thermodynamic quantities of large chemical systems often require approximate energy models that rely on parameterization and cancellation of errors to yield agreement with experimental measurements. In this work, we show how energy function errors propa...
Αποθηκεύτηκε σε:
| Κύριοι συγγραφείς: | , , |
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| Μορφή: | Artigo |
| Γλώσσα: | Inglês |
| Έκδοση: |
2012
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| Θέματα: | |
| Διαθέσιμο Online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3568774/ https://ncbi.nlm.nih.gov/pubmed/23413365 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300024z |
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