期刊
CHEMICAL COMMUNICATIONS
卷 51, 期 52, 页码 10498-10501出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cc03167b
关键词
-
资金
- European Research Council (ERC) [EnLight-277755]
Apparent exceptions to the exciton chirality method may arise for chromophores undergoing transitions which are both electric- and magnetic-dipole allowed, for example bis-phenanthrenes. We present a computational approach to calculate exciton-coupled CD spectra based on a quantum-mechanical description of the excitonic parameters, which also includes the solvent effects.
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