A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile

Kyle G. Reeves; Alessandra Serva; Guillaume Jeanmairet; Mathieu Salanne

doi:10.1039/c9cp06658f

A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06658f ◽

2020 ◽

Vol 22 (19) ◽

pp. 10561-10568

Author(s):

Kyle G. Reeves ◽

Alessandra Serva ◽

Guillaume Jeanmairet ◽

Mathieu Salanne

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Electrochemical Properties ◽

Ab Initio ◽

First Principles ◽

Ionic Species ◽

Transfer Reactions ◽

Electron Transfer Reactions

Ab initio molecular dynamics allow understanding of electron transfer reactions for a series of systems involved in redox supercapacitors.

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Realistic Quantitative Descriptions of Electron Transfer Reactions: Diabatic Free-Energy Surfaces from First-Principles Molecular Dynamics

Physical Review Letters ◽

10.1103/physrevlett.97.028303 ◽

2006 ◽

Vol 97 (2) ◽

Cited By ~ 50

Author(s):

P. H.-L. Sit ◽

Matteo Cococcioni ◽

Nicola Marzari

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Free Energy ◽

First Principles ◽

Transfer Reactions ◽

Electron Transfer Reactions ◽

Energy Surfaces ◽

First Principles Molecular Dynamics

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Ab initio molecular dynamics studies on substitution vs electron transfer reactions of substituted ketyl radical anions with chloroalkanes: how do the two products form in a borderline mechanism?

Journal of Physical Organic Chemistry ◽

10.1002/poc.610 ◽

2003 ◽

Vol 16 (8) ◽

pp. 475-483 ◽

Cited By ~ 15

Author(s):

Hiroshi Yamataka ◽

Misako Aida ◽

Michel Dupuis

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Ab Initio ◽

Transfer Reactions ◽

Ab Initio Molecular Dynamics ◽

Radical Anions ◽

Ketyl Radical ◽

Electron Transfer Reactions

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Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments

The Journal of Chemical Physics ◽

10.1063/1.1760071 ◽

2004 ◽

Vol 121 (2) ◽

pp. 1066-1073 ◽

Cited By ~ 20

Author(s):

David Domı́nguez-Ariza ◽

Christoph Hartnig ◽

Carmen Sousa ◽

Francesc Illas

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Quantum Chemistry ◽

Ab Initio ◽

Transfer Reactions ◽

Electron Transfer Reactions

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Molecular dynamics simulation of the solvation of benzene anion with different charge distributions: application to self-exchange electron-transfer reactions

The Journal of Physical Chemistry ◽

10.1021/j100165a046 ◽

1991 ◽

Vol 95 (12) ◽

pp. 4843-4848 ◽

Cited By ~ 2

Author(s):

Per Linse ◽

Kurt V. Mikkelsen

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Transfer Reactions ◽

Electron Transfer Reactions ◽

Charge Distributions

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Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye−Semiconductor Systems: First-Principles Description and Application to Coumarin 343−TiO2

The Journal of Physical Chemistry C ◽

10.1021/jp072217m ◽

2007 ◽

Vol 111 (32) ◽

pp. 11970-11981 ◽

Cited By ~ 121

Author(s):

Ivan Kondov ◽

Martin Čížek ◽

Claudia Benesch ◽

Haobin Wang ◽

Michael Thoss

Keyword(s):

Electron Transfer ◽

First Principles ◽

Photoinduced Electron Transfer ◽

Quantum Dynamics ◽

Transfer Reactions ◽

Electron Transfer Reactions ◽

Coumarin 343

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Molecular dynamics study of the free energy functions for electron-transfer reactions at the liquid-liquid interface

The Journal of Physical Chemistry ◽

10.1021/j100170a055 ◽

1991 ◽

Vol 95 (17) ◽

pp. 6675-6683 ◽

Cited By ~ 40

Author(s):

Ilan Benjamin

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Free Energy ◽

Liquid Interface ◽

Transfer Reactions ◽

Energy Functions ◽

Electron Transfer Reactions

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Electron-transfer reactions: AM1 and ab initio studies on self-exchange in p-diaminobenzene systems

Journal of the American Chemical Society ◽

10.1021/ja00073a031 ◽

1993 ◽

Vol 115 (20) ◽

pp. 9127-9135 ◽

Cited By ~ 27

Author(s):

Guntram Rauhut ◽

Timothy Clark

Keyword(s):

Electron Transfer ◽

Ab Initio ◽

Transfer Reactions ◽

Electron Transfer Reactions

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Ab Initio Evaluation of Intramolecular Electron Transfer Reactions in Halobenzenes and Stabilized Derivatives

The Journal of Organic Chemistry ◽

10.1021/jo035087w ◽

2003 ◽

Vol 68 (24) ◽

pp. 9191-9199 ◽

Cited By ~ 42

Author(s):

Adriana B. Pierini ◽

D. Mariano A. Vera

Keyword(s):

Electron Transfer ◽

Ab Initio ◽

Transfer Reactions ◽

Intramolecular Electron Transfer ◽

Electron Transfer Reactions

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Molecular dynamics simulations of solvent reorganization in electron-transfer reactions

The Journal of Chemical Physics ◽

10.1063/1.1408295 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8540-8546 ◽

Cited By ~ 50

Author(s):

Christoph Hartnig ◽

Marc T. M. Koper

Keyword(s):

Molecular Dynamics ◽

Electron Transfer ◽

Molecular Dynamics Simulations ◽

Transfer Reactions ◽

Electron Transfer Reactions ◽

Dynamics Simulations

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Theoretical Study of Intramolecular Long-Range Electron Transfer Reactions between Porphyrin and Benzoquinone: Ab Initio Calculations of Electronic Coupling Element

The Journal of Physical Chemistry A ◽

10.1021/jp971978u ◽

1998 ◽

Vol 102 (17) ◽

pp. 2878-2887 ◽

Cited By ~ 11

Author(s):

Shigehiko Hayashi ◽

Shigeki Kato

Keyword(s):

Electron Transfer ◽

Ab Initio Calculations ◽

Ab Initio ◽

Long Range ◽

Theoretical Study ◽

Transfer Reactions ◽

Electronic Coupling ◽

Coupling Element ◽

Electron Transfer Reactions

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