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Transport collision intergral for gases using the Lennard-Jones (6,n) potentials

✍ Scribed by Lin, S. T.; Hsu, H. W.


Book ID
127038013
Publisher
American Chemical Society
Year
1969
Tongue
English
Weight
521 KB
Volume
14
Category
Article
ISSN
0021-9568

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Lennard–Jones parameters for the combine
✍ Marek Freindorf; Yihan Shao; Thomas R. Furlani; Jing Kong 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 113 KB

## Abstract A combined DFT quantum mechanical and AMBER molecular mechanical potential (QM/MM) is presented for use in molecular modeling and molecular simulations of large biological systems. In our approach we evaluate Lennard–Jones parameters describing the interaction between the quantum mechan