Theoretical perspectives on non-Born-Oppenheimer effects in chemistry

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319. S. Hammes-Schiffer, “Theoretical perspectives on non-Born-Oppenheimer effects in chemistry,” Phil. Trans. A (in press).

Electrocatalysis in alkaline media and alkaline membrane-based energy technologies

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318. Y. Yang et al. (CABES collaboration), “Electrocatalysis in alkaline media and alkaline membrane-based energy technologies,” Chem. Rev. (in press).

Understanding hydrogen atom and hydride transfer processes during electrochemical alcohol and aldehyde oxidation

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317. M. T. Bender, R. Warburton, S. Hammes-Schiffer, and K.-S. Choi, “Understanding hydrogen atom and hydride transfer processes during electrochemical alcohol and aldehyde oxidation,” ACS Catal. 11, 15110-15124 (2021).DOI: 10.1021/acscatal.1c04163

Direct dynamics with nuclear-electronic orbital density functional theory

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316. Z. Tao, Q. Yu, S. Roy, and S. Hammes-Schiffer, “Direct dynamics with nuclear-electronic orbital density functional theory,” Acc. Chem. Res. 54, 4131-4141 (2021). DOI: 10.1021/acs.accounts.1c00516

Simulation of the chiral sum frequency generation response of supramolecular structures requires vibrational couplings

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315. D. Konstantinovsky, E. A. Perets, E. C. Y. Yan, and S. Hammes-Schiffer, “Simulation of the chiral sum frequency generation response of supramolecular structures requires vibrational couplings,” J. Phys. Chem. B 125, 12072-12081 (2021). DOI: 10.1021/acs.jpcb.1c06360

Investigation of the pKa of the nucleophilic O2′ of the hairpin ribozyme

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314.  A. J. Veenis, P. Li, A. V. Soudackov, S. Hammes-Schiffer, and P. C. Bevilacqua, “Investigation of the pKa of the nucleophilic O2′ of the hairpin ribozyme,” J. Phys. Chem. B 125, 11869-11883 (2021). DOI: 10.1021/acs.jpcb.1c06546

Artificial neural networks as propagators in quantum dynamics

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313. M. Secor, A. V. Soudackov, and S. Hammes-Schiffer, “Artificial neural networks as propagators in quantum dynamics,” J. Phys. Chem. Lett. 12, 10654-10662 (2021). DOI: 10.1021/acs.jpclett.1c03117

 

Multi PCET in symmetrically substituted benzimidazoles

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312. E. Odella, M. Secor, M. Elliot, T. L. Groy, T. A. Moore, S. Hammes-Schiffer, and A. L. Moore, “Multi PCET in symmetrically substituted benzimidazoles,” Chem. Sci. 12, 12667-12675 (2021). DOI: 10.1039/D1SC03782J

Multicapacitor approach to interfacial proton-coupled electron transfer thermodynamics at constant potential

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311. P. Hutchison, R. E. Warburton, A. V. Soudackov, and S. Hammes-Schiffer, “Multicapacitor approach to interfacial proton-coupled electron transfer thermodynamics at constant potential,” J. Phys. Chem. C 125, 21891-21901 (2021). DOI: 10.1021/acs.jpcc.1c04464

Proton-coupled defects impact O—H bond dissociation free energies on metal oxide surfaces

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310. R. E. Warburton, J. M. Mayer, and S. Hammes-Schiffer, “Proton-coupled defects impact O—H bond dissociation free energies on metal oxide surfaces,” J. Phys. Chem. Lett. 12, 9761-9767 (2021). DOI: 10.1021/acs.jpclett.1c02837