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).
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).
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).
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)
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).
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).
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).
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).
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).
John Gamble Kirkwood Professor of Chemistry
Sterling Chemistry Lab, Rm 178
Department of Chemistry
225 Prospect Street, PO Box 208107
New Haven, CT 06520-8107
Phone: (203) 436-3936