Development of a potential surface for simulation of proton and hydride transfer in solution: Application to NADH hydride transfer

16. M. M. Hurley and S. Hammes-Schiffer, “Development of a potential surface for simulation of proton and hydride transfer in solution: Application to NADH hydride transfer,” J. Phys. Chem. A 101, 3977-3989 (1997).

Proton-coupled electron transfer reactions in solution: molecular dynamics with quantum transitions for model systems

15. J.-Y. Fang and S. Hammes-Schiffer, “Proton-coupled electron transfer reactions in solution: molecular dynamics with quantum transitions for model systems “, J. Chem. Phys. 106, 8442-8454 (1997).

Surface hopping and fully quantum dynamical wavepacket propagation on multiple coupled adiabatic potential surfaces for proton transfer reactions

14. J. Morelli and S. Hammes-Schiffer, “Surface hopping and fully quantum dynamical wavepacket propagation on multiple coupled adiabatic potential surfaces for proton transfer reactions,” Chem. Phys. Lett. 269, 161-170 (1997).

Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions

13. S. Hammes-Schiffer, “Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions,” J. Chem. Phys. 105, 2236-2246 (1996).

Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events

12. S. Hammes-Schiffer and J.C. Tully, “Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events,” J. Chem. Phys. 103, 8528-8537 (1995).

Vibrationally enhanced proton transfer

11. S. Hammes-Schiffer and J.C. Tully, “Vibrationally enhanced proton transfer,” J. Phys. Chem. 99, 5793-5797 (1995).

Proton transfer in solution: molecular dynamics with quantum transitions

10. S. Hammes-Schiffer and J.C. Tully, “Proton transfer in solution: molecular dynamics with quantum transitions,” J. Chem. Phys. 101, 4657-4667 (1994).

A new formulation of the Hartree-Fock- Roothaan method for electronic structure calculations on crystals

9. S. Hammes-Schiffer and H.C. Andersen, “A new formulation of the Hartree-Fock- Roothaan method for electronic structure calculations on crystals,” J. Chem. Phys. 101, 375-393 (1994).

Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree-fock theory

8. S. Hammes-Schiffer and H.C. Andersen, “Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree-Fock theory,” J. Chem. Phys. 99, 523-532 (1993).

The advantages of the general Hartree- Fock method for future computer simulation of materials

7. S. Hammes-Schiffer and H.C. Andersen, “The advantages of the general Hartree- Fock method for future computer simulation of materials,” J. Chem. Phys. 99, 1901-1913 (1993).