Mitsuo Shoji, Kyohei Hanaoka, Akimasa Sato, Daiki Kondo, Moon Young Yang, Katsumasa Kamiya and Kenji Shiraishi Calculation of the electron transfer coupling matrix element in diabatic reactions International Journal of Quantum Chemistry 113
Electron transfer is critical for many biological processes such as photosynthesis, respiration, and enzyme reactions, and as such the understanding of this process is of fundamental importance. Electron-transfer coupling matrix elements can by calculated by first principle calculations using an improved fragment charge difference method. This approach can be applied to relatively large systems and provides a very powerful tool to characterize electron transfer reactions.
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