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Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations

✍ Scribed by Sieffert, Nicolas; Bühl, Michael; Gaigeot, Marie-Pierre; Morrison, Carole A.


Book ID
121481409
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
640 KB
Volume
9
Category
Article
ISSN
1549-9618

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Molecular dynamics simulations of liquid
✍ Haibo Yu; Daan P. Geerke; Haiyan Liu; Wilfred F. van Gunsteren 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 476 KB

## Abstract A polarizable model for simulation of liquid methanol, compatible with the COS/G2 water model, has been developed using the Charge‐on‐Spring (COS) technique. The model consists of three point charges, with one polarizable center on the oxygen atom. The Lennard–Jones parameters on the ox