Molecular dynamics simulation of proton-coupled electron transfer in solution

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Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

41. S. R. Billeter, S. P. Webb, T. Iordanov, P. K. Agarwal, and S. Hammes-Schiffer, “Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes,” J. Chem. Phys. 114, 6925-6936 (2001).

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).

Proton transfer in solution: molecular dynamics with quantum transitions

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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).