Nonadiabatic Hydrogen Tunneling Dynamics for Multiple Proton Transfer Processes with Generalized Nuclear-Electronic Orbital Multistate Density Functional Theory-Reference-Cited by-同舟云学术

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Nonadiabatic Hydrogen Tunneling Dynamics for Multiple Proton Transfer Processes with Generalized Nuclear-Electronic Orbital Multistate Density Functional Theory

Published:2024-09-11 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Dickinson Joseph A.¹^ORCID,Hammes-Schiffer Sharon¹²^ORCID

Affiliation:

1. Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States

2. Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States

Funder

Division of Chemistry

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00737

Reference71 articles.

1. Hydrogen Tunneling in Enzyme Reactions

2. Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

3. Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics

4. Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene

5. Proton-coupled electron transfer of tyrosines in Photosystem II and model systems for artificial photosynthesis: the role of a redox-active link between catalyst and photosensitizer

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