Proton-coupled electron transfer in solution, proteins, and electrochemistry

106. S. Hammes-Schiffer and A.V. Soudackov, “Proton-coupled electron transfer in solution, proteins, and electrochemistry,” J. Phys. Chem. B 112, 14108-14123 (2008) (Centennial Feature article).

Model system-bath Hamiltonian and nonadiabatic rate constants for proton-coupled electron transfer at electrode solution interfaces

104. I. Navrotskaya, A.V. Soudackov, and S. Hammes-Schiffer, “Model system-bath Hamiltonian and nonadiabatic rate constants for proton-coupled electron transfer at electrode solution interfaces,” J. Chem. Phys. 128, 244712 (2008).

Theoretical formulation of nonadiabatic electrochemical proton-coupled electron transfer at metal-solution interfaces

102. C. Venkataraman, A.V. Soudackov, and S. Hammes-Schiffer, “Theoretical formulation of nonadiabatic electrochemical proton-coupled electron transfer at metal-solution interfaces,” J. Phys. Chem. C 112, 12386-12397 (2008).

Theoretical studies of proton-coupled electron transfer: Models and concepts relevant to bioenergetics

99. S. Hammes-Schiffer, E. Hatcher, H. Ishikita, J. H. Skone, A. V. Soudackov, “Theoretical studies of proton-coupled electron transfer: Models and concepts relevant to bioenergetics,” Coordination Chemistry Reviews252, 384-394 (2008).

Buffer-assisted proton-coupled electron transfer in a model rhenium-tyrosine complex

97. H. Ishikita, A. V. Soudackov, and S. Hammes-Schiffer, “Buffer-assisted proton-coupled electron transfer in a model rhenium-tyrosine complex,” J. Am. Chem. Soc. 129, 11146-11152 (2007).

Proton-coupled electron transfer in soybean lipoxygenase: Dynamical behavior and temperature dependence of kinetic isotope effects

93. E. Hatcher, A. V. Soudackov, and S. Hammes-Schiffer, “Proton-coupled electron transfer in soybean lipoxygenase: Dynamical behavior and temperature dependence of kinetic isotope effects,” J. Am. Chem. Soc. 129, 187-196 (2007).

Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: Implications for proton-coupled electron transfer mechanisms

90. J. H. Skone, A. V. Soudackov, and S. Hammes-Schiffer, “Calculation of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange reactions: Implications for proton-coupled electron transfer mechanisms,” J. Am. Chem. Soc. 128, 16655-16663 (2006).

Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase

88. Y. Ohta, A. V. Soudackov, and S. Hammes-Schiffer, “Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase,” J. Chem. Phys. 125, 144522 (2006).

Hydrogen bonding pathways in human dihydroorotate dehydrogenase

87. Y. A. Small, V. Guallar, A. V. Soudackov, and S. Hammes-Schiffer, “Hydrogen bonding pathways in human dihydroorotate dehydrogenase,” J. Phys. Chem. B 110, 19704-19710 (2006).

Calculation of the transition state theory rate constant for a general reaction coordinate: Application to hydride transfer in an enzyme

78. J. B. Watney, A. V. Soudackov, K. F. Wong, and S. Hammes-Schiffer, “Calculation of the transition state theory rate constant for a general reaction coordinate: Application to hydride transfer in an enzyme,” Chem. Phys. Lett. 418, 264-267 (2005).