Is the accuracy of density functional theory for atomization energies and densities in bonding regions correlated?

227. K. R. Brorsen, Y. Yang, M. V. Pak, and S. Hammes-Schiffer, “Is the accuracy of density functional theory for atomization energies and densities in bonding regions correlated?” J. Phys. Chem. Lett. 8, 2076-2081 (2017).

Enhanced rigidification within a double mutant of soybean lipoxygenase provides experimental support for vibronically nonadiabatic proton-coupled electron transfer models

226. S. Hu, A. V. Soudackov, S. Hammes-Schiffer, and J. P. Klinman, “Enhanced rigidification within a double mutant of soybean lipoxygenase provides experimental support for vibronically nonadiabatic proton-coupled electron transfer models,” ACS Catal. 7, 3569-3574 (2017).

Effects of Active Site Mutations on Specificity of Nucleobase Binding in Human DNA Polymerase η

223. M. N. Ucisik and S. Hammes-Schiffer, “Effects of active site mutations on specificity of nucleobase binding in human DNA polymerase η,” J. Phys. Chem. B 121, 3667-3675 (2017).

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).