Glutamate mediates proton-coupled electron transfer between tyrosines 730 and 731 in Escherichia coli ribonucleotide reductase

301. C. R. Reinhardt, E. Sayfutyarova, J. Zhong, and S. Hammes-Schiffer, “Glutamate mediates proton-coupled electron transfer between tyrosines 730 and 731 in Escherichia coli ribonucleotide reductase,” J. Am. Chem. Soc. 143, 6054-6059 (2021).

Excited state molecular dynamics of photoinduced proton-coupled electron transfer in anthracene-phenol-pyridine triads

284. E. R. Sayfutyarova and S. Hammes-Schiffer, “Excited state molecular dynamics of photoinduced proton-coupled electron transfer in anthracene-phenol-pyridine triads,” J. Phys. Chem. Lett. 11, 7109-7115 (2020).

Substituent effects on photochemistry of anthracene‒phenol‒pyridine triads revealed by multireference calculations

269. E. Sayfutyarova, and S. Hammes-Schiffer, “Substituent effects on photochemistry of anthracene‒phenol‒pyridine triads revealed by multireference calculations,” J. Am. Chem. Soc. 142, 487-494 (2020).

Strategies for enhancing the rate constant of C—H bond cleavage by concerted proton-coupled electron transfer

263. E. Sayfutyarova, Y. C. Lam, and S. Hammes-Schiffer, “Strategies for enhancing the rate constant of C—H bond cleavage by concerted proton-coupled electron transfer,” J. Am. Chem. Soc. 141, 15183-15189 (2019).

Constructing molecular π-orbital active spaces for multireference calculations of conjugated systems

249. E. R. Sayfutyarova and S. Hammes-Schiffer, “Constructing molecular π-orbital active spaces for multireference calculations of conjugated systems,” J. Chem. Theory Comput. 15, 1679-1689 (2019).

Electron-coupled double proton transfer in the Slr1694 BLUF photoreceptor: A multireference electronic structure study

247. E. R. Sayfutyarova, J. J. Goings, and S. Hammes-Schiffer, “Electron-coupled double proton transfer in the Slr1694 BLUF photoreceptor: A multireference electronic structure study,” J. Phys. Chem. B 123, 439-447 (2019).

Theoretical study of C-H bond cleavage via concerted proton-coupled electron transfer in fluorenyl-benzoates