A revised quantum chemistry-based potent
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Grant D. Smith; Oleg Borodin; Dmitry Bedrov
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Article
📅
2002
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John Wiley and Sons
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English
⚖ 170 KB
## Abstract We have conducted a high‐level quantum chemistry study of the interactions of 1,2‐dimethoxyethane (DME) with water for complexes representing both hydrophilic and hydrophobic hydration. It was found that our previous quantum chemistry‐based force field for poly(ethylene oxide) (PEO) and