Proton and electron transfer

Proton and electron transfer

Proton, electron, and proton-electron-coupled transfer (PCET) reactions play essential roles in many biological processes. We investigate the mechansim of PCET using the real-time TDDFT method and its application in phototherapy.

Related Publications

  1. B. He, X. Wang, L. Xia, Y. Guo, Y. Tang, Y. Zhao, Q. Hao, T. Yu*, H. Liu*, Z. Su* Metal‐organic framework‐derived Fe‐doped Co1.11Te2 embedded in nitrogen‐doped carbon nanotube for water splitting. ChemSusChem accepted
  2. M. Horitani, A. R. Offenbacher, C. A. M. Carr, T. Yu, V. Hoeke, G. E. Cutsail III, S. Hammes-Schiffer, J. P. Klinman, B. M. Hoffman, 13C ENDOR spectroscopy of lipoxygenase–substrate complexes reveals the structural basis for C–H activation by tunneling. J. Am. Chem. Soc. 2017, 139, 1984.
  3. T. Yu, A.V. Soudackov, and S. Hammes-Schiffer, Computational insights into five-versus six-coordinate iron center in ferrous soybean lipoxygenase. J. Phys. Chem. Lett. 2016, 7, 3429.
  4. A. K. Harshan, T. Yu (co-first author), A. V. Soudackov, and S. Hammes-Schiffer, Dependence of vibronic coupling on molecular geometry and environment: bridging hydrogen atom transfer and electron-proton transfer. J. Am. Chem. Soc. 2015, 137, 13545.