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Derivation of an electron-proton correlation functional for multicomponent density functional theory within the nuclear-electronic orbital approach

145. A. Sirjoosingh, M. V. Pak, and S. Hammes-Schiffer, “Derivation of an electron-proton correlation functional for multicomponent density functional theory within the nuclear-electronic orbital approach,” J. Chem. Theory Comput. 7, 2689-2693 (2011).

Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach

142. C. Ko, M. V. Pak, C. Swalina, and S. Hammes-Schiffer, “Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach,” J. Chem. Phys. 135, 054106 (2011).

Proton-coupled electron transfer versus hydrogen atom transfer: Generation of charge-localized diabatic states

136. A. Sirjoosingh and S. Hammes-Schiffer, “Proton-coupled electron transfer versus hydrogen atom transfer: Generation of charge-localized diabatic states,” J. Phys. Chem. A 115, 2367-2377 (2011).

Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework

125. B. Auer and S. Hammes-Schiffer, “Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework,” J. Chem. Phys. 132, 084110 (2010).

Nuclear-electronic orbital method within the fragment molecular orbital approach

123. B. Auer, M.V. Pak, and S. Hammes-Schiffer, “Nuclear-electronic orbital method within the fragment molecular orbital approach,” J. Phys. Chem. C 114, 5582-5588 (2010).

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).

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).

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).

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).

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).