Theoretical analysis of mechanistic pathways for hydrogen evolution catalyzed by cobaloximes

146. B. H. Solis and S. Hammes-Schiffer, “Theoretical analysis of mechanistic pathways for hydrogen evolution catalyzed by cobaloximes,” Inorg. Chem. 50, 11252-11262 (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).

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).

Properties of the exact universal functional in multicomponent density functional theory

118. A. Chakraborty, M.V. Pak, and S. Hammes-Schiffer, “Properties of the exact universal functional in multicomponent density functional theory,” J. Chem. Phys. 131, 124115 (2009).

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).

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).

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).

Explicit dynamical electron-proton correlation in the nuclear-electronic orbital framework

86. C. Swalina, M. V. Pak, A. Chakraborty, and S. Hammes-Schiffer, “Explicit dynamical electron-proton correlation in the nuclear-electronic orbital framework,” J. Phys. Chem. A 110, 9983-9987 (2006).