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Theoretical study of electron, proton, and proton-coupled electron transfer reactions in iron bi-imidazoline complexes

44. N. Iordanova, H. Decornez, and S. Hammes-Schiffer, “Theoretical study of electron, proton, and proton-coupled electron transfer reactions in iron bi-imidazoline complexes,” J. Am. Chem. Soc. 123, 3723-3733 (2001).

Computational studies of the mechanism for proton and hydride transfer in liver alcohol dehydrogenase

34. P. K. Agarwal, S. P. Webb, and S. Hammes-Schiffer, “Computational studies of the mechanism for proton and hydride transfer in liver alcohol dehydrogenase,” J. Am. Chem. Soc. 122 , 4803-4812 (2000).

Comparison of surface hopping and mean field approaches for model proton transfer reactions

29. J.-Y. Fang and S. Hammes-Schiffer, “Comparison of surface hopping and mean field approaches for model proton transfer reactions,” J. Chem. Phys. 110, 11166-11175 (1999).

Mixed quantum/classical dynamics of single proton, multiple proton, and proton-coupled electron transfer reactions in the condensed phase

24. S. Hammes-Schiffer, “Mixed quantum/classical dynamics of single proton, multiple proton, and proton-coupled electron transfer reactions in the condensed phase,” pp. 73-119 in Comparisons of Classical and Quantum Dynamics, Volume II of Advances in Classical Trajectory Methods, ed. W. L. Hase (JAI Press, Inc., Greenwich, 1998)

Proton transport along water chains in an electric field

21. K. Drukker, S. de Leeuw, and S. Hammes-Schiffer, “Proton transport along water chains in an electric field “, J. Chem. Phys. 108, 6799-6808 (1998).

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).

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).

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).