hydrogen tunneling
Theoretical investigation of large kinetic isotope effects for proton-coupled electron transfer in ruthenium polypyridyl complexes.
52. N. Iordanova and S. Hammes-Schiffer, “Theoretical investigation of large kinetic isotope effects for proton-coupled electron transfer in ruthenium polypyridyl complexes,” J. Am. Chem. Soc. 124, 4848-4856 (2002).
Comparison of hydride, hydrogen atom, and proton-coupled electron transfer reactions
49. S. Hammes-Schiffer, “Comparison of hydride, hydrogen atom, and proton-coupled electron transfer reactions,” Chem. Phys. Chem. 3, 33-42 (2002).
Molecular dynamics simulation of proton-coupled electron transfer in solution
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).
Theoretical study of electron, proton, and proton-coupled electron transfer reactions in iron bi-imidazoline complexes
44. N. Iordanova, H. Decornez, and S. Hammes-Schiffer, “Theoretical study of electron, proton, and proton-coupled electron transfer reactions in iron bi-imidazoline complexes,” J. Am. Chem. Soc. 123, 3723-3733 (2001).
Theoretical perspectives on proton-coupled electron transfer reactions
43. S. Hammes-Schiffer, “Theoretical perspectives on proton-coupled electron transfer reactions,” Acc. Chem. Res. 34, 273-281 (2001).
Proton-coupled electron transfer
40. S. Hammes-Schiffer, “”Proton-coupled electron transfer,” in Electron Transfer in Chemistry Vol. I. Principles, Theories, Methods and Techniques, ed. V. Balzani (Wiley-VCH, Weinheim, 2001).
Model proton-coupled electron transfer reactions in solution: Predictions of rates, mechanisms, and kinetic isotope effects
39. H. Decornez and S. Hammes-Schiffer, “Model proton-coupled electron transfer reactions in solution: Predictions of rates, mechanisms, and kinetic isotope effects,” J. Phys. Chem. A 104, 9370-9384 (2000).
Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution
35. A. Soudackov and S. Hammes-Schiffer, “Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution,” J. Chem. Phys. 113, 2385-2396 (2000).
Theoretical study of photoinduced proton-coupled electron transfer through asymmetric salt bridges.
33. A. V. Soudackov and S. Hammes-Schiffer, “Theoretical study of photoinduced proton-coupled electron transfer through asymmetric salt bridges,” J. Am. Chem. Soc. 121, 10598-10607 (1999).
Location
Contact
Sharon Hammes-Schiffer
Professor of Chemistry
Department of Chemistry
Frick Chemistry Laboratory
Princeton University
Princeton, New Jersey 08544
e-mail: shs566@princeton.edu
Tags in Publications
[FeFe]-hydrogenase models [NiFe]-hydrogenase models BLUF catalysis coupled motions Density functional theory treatment Dihydrofolate reductase DNA DNA polymerase electron transfer Electron-proton correlation electrostatics enzyme catalysis Escherichia coli Hartree-Fock HDV ribozyme hydride transfer hydrogen atom transfer hydrogen bonding hydrogen evolution hydrogen tunneling inverted region behavior Ketosteroid Isomerase kinetic isotope effect Liver alcohol dehydrogenase metal ion molecular dynamics molecular electrocatalysts multicomponent density functional theory Nonadiabatic dynamics nonadiabaticity Nuclear quantum effects nuclear-electronic orbital photoinduced proton-coupled electron transfer proton relays Proton transfer proton-coupled electron transfer QM/MM real-time nuclear-electronic orbital reorganization energies ribozyme solvent dynamics Soybean lipoxygenase Surface hopping Vibrational analysis