Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations.
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| Title: | Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations. |
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| Authors: | Kubas, Adam1, Hoffmann, Felix1,2, Heck, Alexander3, Oberhofer, Harald4, Elstner, Marcus3, Blumberger, Jochen1 j.blumberger@ucl.ac.uk |
| Source: | Journal of Chemical Physics. 3/14/2014, Vol. 140 Issue 10, p1-21. 21p. 3 Diagrams, 12 Charts, 5 Graphs. |
| Database: | Academic Search Ultimate |
| ISSN: | 00219606 |
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| DOI: | 10.1063/1.4867077 |
