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- W4224312935 abstract "We have investigated novel bicyclic diene molecular solar thermal energy storage systems that presently are the ones with the highest predicted energy density. Using a variety of different ab initio quantum chemical methods, we report storage energies, absorption spectra, and reaction barriers for the release of stored energy for a series of bicyclic dienes. The bicyclic dienes are all constructed by modifying the bridgehead of the well-known norbornadiene/quadricyclane (NBD/QC) system. In conclusion, we find it promising that it is possible to significantly amplify the storage energy of the NBD/QC system without seriously compromising other crucial properties by introducing simple modifications to the bridgehead." @default.
- W4224312935 created "2022-04-26" @default.
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- W4224312935 date "2022-04-25" @default.
- W4224312935 modified "2023-10-18" @default.
- W4224312935 title "Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications" @default.
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- W4224312935 doi "https://doi.org/10.1021/acs.jpca.2c00950" @default.
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