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).

Free energy landscape of enzyme catalysis

101. S. J. Benkovic, G. G. Hammes, and S. Hammes-Schiffer, “Free energy landscape of enzyme catalysis,”Biochemistry 47, 3317-3321 (2008).

Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method

100. P. E. Adamson, X. F. Duan, L. W. Burggraf, M. V. Pak, C. Swalina, and S. Hammes-Schiffer, “Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method,” J. Phys. Chem. A 112, 1346-1351 (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).

Substituent effects on the vibronic coupling for the phenoxyl/phenol self-exchange reaction

98. M. K. Ludlow, J. H. Skone, and S. Hammes-Schiffer, “Substituent effects on the vibronic coupling for the phenoxyl/phenol self-exchange reaction,” J. Phys. Chem. B 112, 336-343 (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).

Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach

96. M. V. Pak, A. Chakraborty, and S. Hammes-Schiffer, “Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach,” J. Phys. Chem. A 111, 4522-4526 (2007).

Analysis of nuclear quantum effects on hydrogen bonding

95. C. Swalina, Q. Wang, A. Chakraborty, and S. Hammes-Schiffer, “Analysis of nuclear quantum effects on hydrogen bonding,” J. Phys. Chem. A 111, 2206-2212 (2007).

Anharmonic effects in ammonium nitrate and hydroxylammonium nitrate clusters

94. M. Kumarasiri, C. Swalina, and S. Hammes-Schiffer, “Anharmonic effects in ammonium nitrate and hydroxylammonium nitrate clusters,” J. Phys. Chem. B 111, 4653-4658 (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).