| Autor: |
Bun Chan, William Dawson, Takahito Nakajima |
| Rok vydání: |
2022 |
| Předmět: |
|
| Zdroj: |
The journal of physical chemistry. A. 126(13) |
| ISSN: |
1520-5215 |
| Popis: |
We have examined the conformational space of model systems for the hydrogen-bonded and covalent linkages between the sugar and lignin components of lignocellulose. Specifically, glucose and paracoumaryl alcohol moieties are used in our models. Multistage screening protocols are used to identify and validate a set of lowest-energy isomers. We found a cost-effective screening process involving an initial screening with DFTB3/3ob using a 20 kJ mol |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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