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).

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).

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).

Proton quantization and vibrational relaxation in nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex

205. P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov, and S. Hammes-Schiffer, “Proton quantization and vibrational relaxation in nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex,” J. Phys. Chem. B 120, 2407-2417 (2016).

Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2]

204. S. Kennedy, P. Goyal, M. Kozar, H. Yennawar, S. Hammes-Schiffer, and B. Lear “Effect of protonation upon electron coupling in the mixed valence and mixed protonated complex, [Ni(2,3-pyrazinedithiol)2],” Inorg. Chem. 55, 1433-1445 (2016).

Role of solvent dynamics in photoinduced proton-coupled electron transfer in a phenol-amine complex in solution

195. P. Goyal and S. Hammes-Schiffer, “Role of solvent dynamics in photoinduced proton-coupled electron transfer in a phenol-amine complex in solution,” J. Phys. Chem. Lett. 6, 3515-3520 (2015).

Nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex

189. P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov, and S. Hammes-Schiffer, “Nonadiabatic dynamics of photoinduced proton-coupled electron transfer in a solvated phenol-amine complex,” J. Phys. Chem. B 119, 2758-2768 (2015).

Role of the active site guanine in the glmS ribozyme self-cleavage mechanism: Quantum mechanical/molecular mechanical free energy simulations

188. S. Zhang, A. Ganguly, P. Goyal, J. Bingamin, P. C. Bevilacqua, and S. Hammes-Schiffer, “Role of the active site guanine in the glmS ribozyme self-cleavage mechanism: Quantum mechanical/molecular mechanical free energy simulations,”J. Am. Chem. Soc. 137, 784-798 (2015).