Molecular dynamics simulation of proton-coupled electron transfer in solution
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47. M. Kobrak and S. Hammes-Schiffer, “Molecular dynamics simulation of proton-coupled electron transfer in solution,” J. Phys. Chem. B 105, 10435-10445 (2001).
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).
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).
10. S. Hammes-Schiffer and J.C. Tully, “Proton transfer in solution: molecular dynamics with quantum transitions,” J. Chem. Phys. 101, 4657-4667 (1994).
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).
Sharon Hammes-Schiffer
Professor of Chemistry
Department of Chemistry
Frick Chemistry Laboratory
Princeton University
Princeton, New Jersey 08544
e-mail: shs566@princeton.edu