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).

Analysis of nuclear quantum effects on hydrogen bonding

95. C. Swalina, Q. Wang, A. Chakraborty, and S. Hammes-Schiffer, “Analysis of nuclear quantum effects on hydrogen bonding,” J. Phys. Chem. A 111, 2206-2212 (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).

Impact of nuclear quantum effects on the molecular structure of bihalides and the hydrogen fluoride dimer

76. C. Swalina and S. Hammes-Schiffer, “Impact of nuclear quantum effects on the molecular structure of bihalides and the hydrogen fluoride dimer,” J. Phys. Chem. A 109, 10410-10417 (2005).

Nuclear-electronic orbital nonorthogonal configuration interaction approach

75. J. H. Skone, M. V. Pak, and S. Hammes-Schiffer, “Nuclear-electronic orbital nonorthogonal configuration interaction approach,” J. Chem. Phys. 123, 134108 (2005).

Investigation of isotope effects with the nuclear-electronic orbital approach

73. A. Reyes, M. V. Pak, and S. Hammes-Schiffer, “Investigation of isotope effects with the nuclear-electronic orbital approach”, J. Chem. Phys. 123, 064104 (2005).

Analysis of the nuclear-electronic orbital method for model hydrogen transfer systems

72. C. Swalina, M. V. Pak, and S. Hammes-Schiffer, “Analysis of the nuclear-electronic orbital method for model hydrogen transfer systems,” J. Chem. Phys. 123, 014303 (2005).

Application of the nuclear-electronic orbital method to hydrogen transfer systems: Multiple centers and multiconfigurational wavefunctions

66. M. V. Pak, C. Swalina, S. P. Webb, and S. Hammes-Schiffer, “Application of the nuclear-electronic orbital method to hydrogen transfer systems: Multiple centers and multiconfigurational wavefunctions,” Chemical Physics 304, 227-236 (2004).

Vibrational analysis for the nuclear-electronic orbital method

57. T. Iordanov and S. Hammes-Schiffer, “Vibrational analysis for the nuclear-electronic orbital method,” J. Chem. Phys. 118, 9489-9496 (2003).