Proton transport along water chains and NADH hydride transfer in solution

20. H. Decornez, K. Drukker, M. M. Hurley, and S. Hammes-Schiffer, “Proton transport along water chains and NADH hydride transfer in solution,” Berichte der Bunsengesellschaft für Physikalische Chemie (special issue on hydrogen transfer) 102, 533-543 (1998).

Nonadiabatic dynamics for processes involving multiple avoided curve crossings: Double proton transfer and proton-coupled electron transfer reactions.

19. J.-Y. Fang and S. Hammes-Schiffer, “Nonadiabatic dynamics for processes involving multiple avoided curve crossings: Double proton transfer and proton-coupled electron transfer reactions “, J. Chem. Phys.107, 8933-8939 (1997).

Excited state dynamics with nonadiabatic transitions for model photoinduced proton-coupled electron transfer reactions

18. J.-Y. Fang and S. Hammes-Schiffer, “Excited state dynamics with nonadiabatic transitions for model photoinduced proton-coupled electron transfer reactions “, J. Chem. Phys. 107, 5727-5739 (1997).

An analytical derivation of MC-SCF vibrational wavefunctions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains

17. K. Drukker and S. Hammes-Schiffer, “An analytical derivation of MC-SCF vibrational wavefunctions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains”, J. Chem. Phys. 107, 363-374 (1997).

Development of a potential surface for simulation of proton and hydride transfer in solution: Application to NADH hydride transfer

16. M. M. Hurley and S. Hammes-Schiffer, “Development of a potential surface for simulation of proton and hydride transfer in solution: Application to NADH hydride transfer,” J. Phys. Chem. A 101, 3977-3989 (1997).

Proton-coupled electron transfer reactions in solution: molecular dynamics with quantum transitions for model systems

15. J.-Y. Fang and S. Hammes-Schiffer, “Proton-coupled electron transfer reactions in solution: molecular dynamics with quantum transitions for model systems “, J. Chem. Phys. 106, 8442-8454 (1997).

Surface hopping and fully quantum dynamical wavepacket propagation on multiple coupled adiabatic potential surfaces for proton transfer reactions

14. J. Morelli and S. Hammes-Schiffer, “Surface hopping and fully quantum dynamical wavepacket propagation on multiple coupled adiabatic potential surfaces for proton transfer reactions,” Chem. Phys. Lett. 269, 161-170 (1997).

Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions

13. S. Hammes-Schiffer, “Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions,” J. Chem. Phys. 105, 2236-2246 (1996).

Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events

12. S. Hammes-Schiffer and J.C. Tully, “Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events,” J. Chem. Phys. 103, 8528-8537 (1995).

Vibrationally enhanced proton transfer

11. S. Hammes-Schiffer and J.C. Tully, “Vibrationally enhanced proton transfer,” J. Phys. Chem. 99, 5793-5797 (1995).