A double-QM/MM method for investigating donor–acceptor electron-transfer reactions in solution-Reference-Cited by-同舟云学术

A double-QM/MM method for investigating donor–acceptor electron-transfer reactions in solution

Published:2014 Issue:36 Volume:16 Page:19530-19539
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Futera Zdenek¹²³⁴⁵,Sodeyama Keitaro³⁴⁵⁶⁷,Burda Jaroslav V.⁸⁹¹⁰¹¹,Einaga Yasuaki¹²¹²¹³¹⁴,Tateyama Yoshitaka³⁴⁵¹²¹³

Affiliation:

1. Keio University

2. Kohoku-ku, Japan

3. International Center for Materials Nanoarchitectonics (WPI-MANA)

4. National Institute for Materials Science (NIMS)

5. Tsukuba, Japan

6. Elements Strategy Initiative for Catalysts and Batteries

7. Kyoto University

8. Department of Chemical Physics and Optics

9. Faculty of Mathematics and Physics

10. Charles University

11. 121 16 Prague 2, Czech Republic

12. CREST

13. Japan Science and Technology Agency (JST)

14. Saitama 333-0012, Japan

Abstract

A double-QM/MM method can explore the distant-dependent phenomena of outer-sphere electron transfer processes. This method allows easy control of donor–acceptor spin-charge densities within the full-reaction scheme.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP02307B

Reference60 articles.

1. Chemical and Electrochemical Electron-Transfer Theory

2. On the Theory of Electron‐Transfer Reactions. VI. Unified Treatment for Homogeneous and Electrode Reactions

3. Intramolecular long-distance electron transfer in radical anions. The effects of free energy and solvent on the reaction rates

4. Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron-transfer and proton-transfer reactions

5. Bicycle-pedal model for the first step in the vision process

Cited by 14 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Applicability of perturbed matrix method for charge transfer studies at bio/metallic interfaces: a case of azurin;Physical Chemistry Chemical Physics;2023

2. An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: a case study on electron self-exchange reactions of transition metal complexes;RSC Advances;2023

3. Reorganization free energy of copper proteins in solution, in vacuum, and on metal surfaces;The Journal of Chemical Physics;2022-05-07

4. Can’t we negotiate the importance of electron correlation? HF vs RIMP2 in ab initio quantum mechanical charge field molecular dynamics simulations of Cu+ in pure liquid ammonia;Journal of Molecular Liquids;2022-02

5. Electrochemistry under confinement;Chemical Society Reviews;2022