Hybrid polarizable simulations of a conventional hydrophobic polyelectrolyte. Toward a theoretical tool for green science innovation
Overview & Synopsis
Hybrid modeling approaches based on all-atom force fields to handle a solute and coarse grained models to account for the solvent are promising numerical tools that can be used to understand the properties of large and multi components solutions and thus to speed up the development of new industrial products that obey the standard of green and sustainable chemistry. Here we
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hal.science)
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Document Information
| Document Title | Hybrid polarizable simulations of a conventional hydrophobic polyelectrolyte. Toward a theoretical tool for green science innovation |
|---|---|
| Author / Organization | Michel Masella, Alina Crudu, Fabien Léonforté |
| Subject & Discipline | Multidisciplinary Academic Open Research |
| Categories | Science & Mathematics |
| Publication Year | 2021 |
| License / Rights | Open Access / Creative Commons |
| Resource Verification | Listed PDF (Verification Pending) |
| Original Host Website |
HAL Open Science
(hal.science)
|
| File Format | application/pdf (Portable Document Format) |
| Language | EN |
| Catalog ID | DOC-224761 |
| Original Source Link | Visit Source Page on hal.science » |