Characterization of NiFe oxyhydroxide electrocatalysts by integrated electron structure calculations and spectroelectrochemistry

225. Z. K. Goldsmith, A. K. Harshan, J. B. Gerken, M. Voros, G. Galli, S. S. Stahl, and S. Hammes-Schiffer, “Characterization of NiFe oxyhydroxide electrocatalysts by integrated electron structure calculations and spectroelectrochemistry,” Proc. Nat. Acad. Sci. USA 114, 3050-3055 (2017).

Catalysis by design: The power of theory

224. S. Hammes-Schiffer, “Catalysis by design: The power of theory,” Acc. Chem. Res. 50, 561-566 (2017).

GlcN6P cofactor serves multiple catalytic roles in the glmS ribozyme

222. J. L. Bingaman, S. Zhang, D. R. Stevens, N. H. Yennawar,  S. Hammes-Schiffer, and P. C. Bevilacqua, “GlcN6P cofactor serves multiple catalytic roles in the glmS ribozyme,” Nat. Chem. Biol. 13, 439-445 (2017).

Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor

221. P. Goyal and S. Hammes-Schiffer, “Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor,” Proc. Nat. Acad. Sci. USA 114, 1480-1485 (2017).

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).