Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

193. K. R. Brorsen, A. Sirjoosingh, M. V. Pak, and S. Hammes-Schiffer, “Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems,” J. Chem. Phys. 142, 214108 (2015).

Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach

192. A. Sirjoosingh, M. V. Pak, K. R. Brorsen, and S. Hammes-Schiffer, “Quantum treatment or protons with the reduced explicitly correlated Hartree Fock approach,” J. Chem. Phys. 142, 214107 (2015).

Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Applications to positronic molecular systems

168. A. Sirjoosingh, M. V. Pak, C. Swalina, and S. Hammes-Schiffer, “Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Applications to positronic molecular systems,” J. Chem. Phys. 139, 034103 (2013).

Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation

167. A. Sirjoosingh, M. V. Pak, C. Swalina, and S. Hammes-Schiffer, “Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation,” J. Chem. Phys.139, 034102 (2013).

Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation

155. A. Sirjoosingh, M. V. Pak, and S. Hammes-Schiffer, “Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation,” J. Chem. Phys. 136, 174114 (2012).

Analysis of electron-positron wavefunctions in the nuclear-electronic orbital framework

154. C. Swalina, M. V. Pak, and S. Hammes-Schiffer, “Analysis of electron-positron wavefunctions in the nuclear-electronic orbital framework,” J. Chem. Phys. 136, 164105 (2012).

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).