Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 1, Issue 15, Pages 2349-2353Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz100809q
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Funding
- U.S. National Science Foundation [CHE0843922]
- Foundation for Polish Science
- Danish National Research Foundation
- Danish Strategic Research Council
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0843922] Funding Source: National Science Foundation
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The QM/MM method is applied to predict the excited triplet structure of a molecule embedded in a crystal. In agreement with experimental observation, it is found that conformation changes on excitation are severely restricted compared with geometry changes predicted for the isolated molecule. The results are of importance for understanding the photophysical properties of molecular solids.
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