13C ENDOR spectroscopy of lipoxygenase-substrate complexes reveals the structural basis for C-H activation by tunneling

219. M. Horitani, A. R. Offenbacher, C. A. M. Carr, T. Yu, V. Hoeke, G. E. Cutsail III, S. Hammes-Schiffer, J. P. Klinman, and B. M. Hoffman “13C ENDOR spectroscopy of lipoxygenase-substrate complexes reveals the structural basis for C-H activation by tunneling,” J. Am. Chem. Soc. 139, 1984-1997 (2017).

Tuning the ultrafast dynamics of photoinduced proton-coupled electron transfer in energy conversion processes

218. P. Goyal and S. Hammes-Schiffer, “Tuning the ultrafast dynamics of photoinduced proton-coupled electron transfer in energy conversion processes,” ACS Energy Lett. 2, 512-519 (2017).

Calculation of positron binding energies and electron-positron annihilation rates for atomic systems with the reduced explicitly correlated Hartree-Fock method within the nuclear-electronic orbitals framework

220. K. R. Brorsen, M. V. Pak, and S. Hammes-Schiffer, “Calculation of positron binding energies and electron-positron annihilation rates for atomic systems with the reduced explicitly correlated Hartree-Fock method within the nuclear-electronic orbitals framework,” J. Phys. Chem. A 121, 515-522 (2017).

A conundrum for density functional theory

217. S. Hammes-Schiffer, “A conundrum for density functional theory,” Science 355, 28-29 (2017).

Proton-coupled electron transfer reactions: Analytical rate constants and case study of kinetic isotope effects in lipoxygenase

216. A. V. Soudackov and S. Hammes-Schiffer, “Proton-coupled electron transfer reactions: Analytical rate constants and case study of kinetic isotope effects in lipoxygenase,” Farady Discuss. 195, 171-189 (2016).

Quinone 1 e- and 2 e-/2 H+ reduction potentials: Identification and analysis of deviations from systematic scaling relationships

215. M. T. Huynh, C. W. Anson, A. C. Cavell, S. S. Stahl, and S. Hammes-Schiffer, “Quinone 1 e and 2 e/2 H+ reduction potentials: Identification and analysis of deviations from systematic scaling relationships,” J. Am. Chem. Soc. 138, 15903-15910 (2016).

Assessing the potential effects of active site Mg2+ ions in the glmS ribozyme-cofactor complex

194. S. Zhang, D. R. Stevens, P. Goyal, J. L. Bingaman, P. C. Bevilacqua, and S. Hammes-Schiffer, “Assessing the potential effects of active site Mg2+ ions in the glmS ribozyme-cofactor complex,” J. Phys. Chem. Lett. 7, 3984-3988 (2016).

Computational insights into five- versus six-coordinate iron center in ferrous soybean lipoxygenase

214. T. Yu, A. V. Soudackov, and S. Hammes-Schiffer, “Computational insights into five- versus six-coordinate iron center in ferrous soybean lipoxygenase,” J. Phys. Chem. Lett. 7, 3429-3433 (2016).

Multicomponent density functional theory embedding formulation

212. T. Culpitt, K. R. Brorsen, M. V. Pak, and S. Hammes-Schiffer, “Multicomponent density functional theory embedding formulation,” J. Chem. Phys. 145, 044106 (2016).

Mechanism of H2 Production by Models for the [NiFe]-Hydrogenases: Role of Reduced Hydrides

211. O. A. Ulloa, M. T. Huynh, C. P. Richers, J. A. Bertke, M. J. Nilges, S. Hammes-Schiffer, and T. B. Rauchfuss, “Mechanism of H2 production by models for the [NiFe]-hydrogenases: Role of reduced hydrides,” J. Am. Chem. Soc. 138, 9234–9245 (2016).