Implementation of umbrella integration within the framework of the empirical valence bond approach

107. D.K. Chakravorty, M. Kumarasiri, A.V. Soudackov, and S. Hammes-Schiffer, “Implementation of umbrella integration within the framework of the empirical valence bond approach,” J. Chem. Theory Comput. 4, 1974-1990 (2008).

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).

Development of electron-proton density functionals for multicomponent density functional theory

105. A. Chakraborty, M.V. Pak, and S. Hammes-Schiffer, “Development of electron-proton density functionals for multicomponent density functional theory,” Phys. Rev. Lett. 101, 153001 (2008).

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).

Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian type geminal functions

103. A. Chakraborty, M.V. Pak, and S. Hammes-Schiffer, “Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian type geminal functions,” J. Chem. Phys. 129, 014101 (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).

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).

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).