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The Field-Adapted ADMA Approach: Introducing Point Charges

✍ Scribed by Exner, Thomas E.; Mezey, Paul G.

Book ID
127344063
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
260 KB
Volume
108
Category
Article
ISSN
1089-5639

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## Abstract Because of the way the electrostatic potential is defined in a crystal, it is not possible to determine potential‐derived charges for atoms in a crystal. To overcome this limitation, we present a novel method for determining atomic charges for a molecule in a crystal based on a fit to t