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).

Electric field effects on emission line shapes when electron transfer competes with emission: An example from photosynthetic reaction centers

6. D.J. Lockhart, S.L. Hammes, S. Franzen, and S.G. Boxer, “Electric field effects on emission line shapes when electron transfer competes with emission: An example from photosynthetic reaction centers,” J. Phys. Chem. 95, 2217-2226 (1991).

Vibrational structure of the formyl group on heme A: Implications on the properties of cytochrome c oxidase

5. S. Han, Y-C. Ching, S.L. Hammes, and D.L. Rousseau, “Vibrational structure of the formyl group on heme A: Implications on the properties of cytochrome c oxidase,” Biophys. J. 60, 45-52 (1991).