Calculation of the positron annihilation rate in PsH with the positronic extension of the explicitly correlated nuclear-electronic orbital method

112. M.V. Pak, A. Chakraborty, and S. Hammes-Schiffer, “Calculation of the positron annihilation rate in PsH with the positronic extension of the explicitly correlated nuclear-electronic orbital method,” J. Phys. Chem. A113, 4004-4008 (2009).

Combining the nuclear-electronic orbital approach with vibronic coupling theory: Calculation of the tunneling splitting for malonaldehyde

111. A. Hazra, J.H. Skone, and S. Hammes-Schiffer, “Combining the nuclear-electronic orbital approach with vibronic coupling theory: Calculation of the tunneling splitting for malonaldehyde,” J. Chem. Phys. 130, 054108 (2009).

Analysis of kinetic isotope effects for proton-coupled electron transfer reactions

110. S.J. Edwards, A.V. Soudackov, and S. Hammes-Schiffer, “Analysis of kinetic isotope effects for proton-coupled electron transfer reactions,” J. Phys. Chem. A 113, 2117-2126 (2009).

Selected Theoretical Models and Computational Methods for Enzymatic Tunnelling

109. S. Hammes-Schiffer, “Selected Theoretical Models and Computational Methods for Enzymatic Tunnelling,” pp. 79-104 in Quantum Tunnelling in Enzyme-Catalysed Reactions, eds. R.K. Allemann and N.S. Scrutton (Royal Society of Chemistry, Cambridge, 2009)

Density matrix formulation of the nuclear-electronic orbital approach with explicit electron-proton correlation

108. A. Chakraborty, and S. Hammes-Schiffer, “Density matrix formulation of the nuclear-electronic orbital approach with explicit electron-proton correlation,” J. Chem. Phys. 129, 204101 (2008).

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).