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Implementation of umbrella integration within the framework of the empirical valence bond approach
The umbrella integration method for calculating the potential of mean force (PMF) for a chemical reaction is implemented within the empirical valence bond (EVB) framework. In this implementation, the PMF is generated along the energy gap reaction coordinate, and the biasing potential is the differen...
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| Hlavní autoři: | , , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2008
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2659676/ https://ncbi.nlm.nih.gov/pubmed/19319209 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct8003386 |
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