Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water (Q1037462)
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scientific article; zbMATH DE number 5633380
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water |
scientific article; zbMATH DE number 5633380 |
Statements
Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water (English)
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16 November 2009
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QM/MM
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real-space grids
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theory of energy representation
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free energy
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water solution
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0.74712074
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0.7459885
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0.73761106
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0.7305142
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0.7298415
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