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Quantum-Chemistry-Based Force Field for 1,2-Dimethoxyethane and Poly(ethylene oxide) in Aqueous Solution

✍ Scribed by Bedrov, Dmitry; Pekny, Matthew; Smith, Grant D.


Book ID
121366526
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
91 KB
Volume
102
Category
Article
ISSN
0022-3654

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✍ Grant D. Smith; Oleg Borodin; Dmitry Bedrov 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 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