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Polarizable and flexible model for ethanol

✍ Scribed by Wang, Shihao; Cann, N. M.


Book ID
120192154
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
723 KB
Volume
126
Category
Article
ISSN
0021-9606

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## Abstract A polarizable model potential (PMP) function for adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) is developed on the basis of ab initio molecular orbital calculations at the MP2/6‐31+G\* level. The PMP function consists of Coulomb, van der Waals, and polarization ter