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).

Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations

54. S. Webb, T. Iordanov, and S. Hammes-Schiffer, “Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations,” J. Chem. Phys. 117, 4106-4118 (2002).

Nuclear quantum effects and enzyme dynamics in dihydrofolate reductase catalysis

51. P. K. Agarwal, S. R. Billeter,and S. Hammes-Schiffer, “Nuclear quantum effects and enzyme dynamics in dihydrofolate reductase catalysis,” J. Phys. Chem. B 106, 3283-3293 (2002).