nonadiabaticity

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

200. A. V. Soudackov and S. Hammes-Schiffer, “Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion,” J. Chem. Phys. 143, 194101 (2015).

Dependence of vibronic coupling on molecular geometry and environment: Bridging hydrogen atom transfer and electron-proton transfer

197. A. K. Harshan, T. Yu, 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. 137, 13545-13555 (2015).

How large are nonadiabatic effects in atomic and diatomic systems?

196. Y. Yang, I. Kylänpää, N. Tubman, J. Krogel, and S. Hammes-Schiffer, and D. Ceperley, “How large are nonadiabatic effects in atomic and diatomic systems?,” J. Chem. Phys. 143, 124308 (2015).

Current theoretical challenges in proton-coupled electron transfer: Electron-proton nonadiabaticity, proton relays, and ultrafast dynamics

138. S. Hammes-Schiffer, “Current theoretical challenges in proton-coupled electron transfer: Electron-proton nonadiabaticity, proton relays, and ultrafast dynamics,” J. Phys. Chem. Lett. 2, 1410-1416 (2011).

Driving force dependence of rates for nonadiabatic proton and proton-coupled electron transfer: Conditions for inverted region behavior

120. S.J. Edwards, A.V. Soudackov, and S. Hammes-Schiffer, “Driving force dependence of rates for nonadiabatic proton and proton-coupled electron transfer: Conditions for inverted region behavior,” J. Phys. Chem. B 113, 14545-14548 (2009).

Nonadiabatic proton-coupled electron transfer reactions: Impact of donor-acceptor vibrations, reorganization energies, and couplings on dynamics and rates

74. E. Hatcher, A. Soudackov, and S. Hammes-Schiffer, “Nonadiabatic proton-coupled electron transfer reactions: Impact of donor-acceptor vibrations, reorganization energies, and couplings on dynamics and rates,” J. Phys. Chem. B 109 18565-18574 (2005).

Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution

35. A. Soudackov and S. Hammes-Schiffer, “Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution,” J. Chem. Phys. 113, 2385-2396 (2000).