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Modeling π–π Interactions with the Effective Fragment Potential Method: The Benzene Dimer and Substituents

✍ Scribed by Smith, Toni; Slipchenko, Lyudmila V.; Gordon*, Mark S.


Book ID
120290745
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
474 KB
Volume
112
Category
Article
ISSN
1089-5639

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Electrostatic energy in the effective fr
✍ Lyudmila V. Slipchenko; Mark S. Gordon 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 673 KB

## Abstract Evaluation of the electrostatic energy within the effective fragment potential (EFP) method is presented. The performance of two variants of the distributed multipole analysis (DMA) together with two different models for estimating the charge penetration energies was studied using six h