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Molecular Simulation of Chemical Reaction Equilibrium by Computationally Efficient Free Energy Minimization
[Image: see text] The molecular simulation of chemical reaction equilibrium (CRE) is a challenging and important problem of broad applicability in chemistry and chemical engineering. The primary molecular-based approach for solving this problem has been the reaction ensemble Monte Carlo (REMC) algor...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6161046/ https://www.ncbi.nlm.nih.gov/pubmed/30276252 http://dx.doi.org/10.1021/acscentsci.8b00361 |