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Validation of Dispersion-Corrected Density Functional Theory Approaches for Ionic Liquid Systems

✍ Scribed by Zahn, Stefan; Kirchner, Barbara


Book ID
124070571
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
737 KB
Volume
112
Category
Article
ISSN
1089-5639

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## Abstract Ewald summation is used to apply semiempirical long‐range dispersion corrections (Grimme, J Comput Chem 2006, 27, 1787; 2004, 25, 1463) to periodic systems in density functional theory. Using the parameters determined before for molecules and the Perdew‐Burke‐Ernzerhof functional, struc