Ab Initio Calculations of the Electron-Transfer Matrix Element in CuI−CuIIMixed-Valence Compounds

Carmen Jiménez Calzado; Javier Fernández Sanz

doi:10.1021/ja972454a

Ab Initio Calculations of the Electron-Transfer Matrix Element in CuI−CuIIMixed-Valence Compounds

Journal of the American Chemical Society ◽

10.1021/ja972454a ◽

1998 ◽

Vol 120 (5) ◽

pp. 1051-1061 ◽

Cited By ~ 12

Author(s):

Carmen Jiménez Calzado ◽

Javier Fernández Sanz

Keyword(s):

Electron Transfer ◽

Matrix Element ◽

Ab Initio Calculations ◽

Ab Initio ◽

Transfer Matrix ◽

Electron Transfer Matrix Element

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Ab initio MO study for electron transfer matrix element in hydrogen-bonded system

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00104-3 ◽

1998 ◽

Vol 434 (1-3) ◽

pp. 95-99

Author(s):

Katsuhisa Ohta ◽

Megumi Okino

Keyword(s):

Electron Transfer ◽

Matrix Element ◽

Ab Initio ◽

Transfer Matrix ◽

Ab Initio Mo ◽

Electron Transfer Matrix Element ◽

Hydrogen Bonded

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DFTversus CI determination of the electron-transfer matrix element in some case examples

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(2000)76:3<458::aid-qua14>3.0.co;2-g ◽

2000 ◽

Vol 76 (3) ◽

pp. 458-463 ◽

Cited By ~ 9

Author(s):

Javier Fdez. Sanz ◽

Carmen J. Calzado ◽

Antonio M�rquez

Keyword(s):

Electron Transfer ◽

Matrix Element ◽

Transfer Matrix ◽

Case Examples ◽

Electron Transfer Matrix Element

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Theoretical Study on Electron Transfer Matrix Element in Oxidation of α - Amino Carbon-Centered Radical by O2

Chinese Journal of Chemistry ◽

10.1002/cjoc.20020201010 ◽

2010 ◽

Vol 20 (10) ◽

pp. 972-977

Author(s):

Ji-Feng Liu ◽

Quan Zhu ◽

Xiang-Yuan Li ◽

Sheng-Yong Yang

Keyword(s):

Electron Transfer ◽

Matrix Element ◽

Transfer Matrix ◽

Theoretical Study ◽

Carbon Centered Radical ◽

Electron Transfer Matrix Element

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Molecular Orbital Analysis in Evaluation of Electron-Transfer Matrix Element by Koopmans' Theory

The Journal of Physical Chemistry A ◽

10.1021/jp0380374 ◽

2004 ◽

Vol 108 (18) ◽

pp. 4125-4131 ◽

Cited By ~ 22

Author(s):

Shen-Zhuang Lu ◽

Xiang-Yuan Li ◽

Ji-Feng Liu

Keyword(s):

Electron Transfer ◽

Matrix Element ◽

Molecular Orbital ◽

Transfer Matrix ◽

Molecular Orbital Analysis ◽

Orbital Analysis ◽

Electron Transfer Matrix Element

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Dedicated Molecular Orbitals for the Variational Determination of the Electron-Transfer Matrix Element. Method and Application to a Cu(I)−Cu(II) Mixed Valence Compound

The Journal of Physical Chemistry A ◽

10.1021/jp962069s ◽

1997 ◽

Vol 101 (9) ◽

pp. 1716-1721 ◽

Cited By ~ 12

Author(s):

Carmen Jiménez Calzado ◽

Javier Fernández Sanz ◽

Oscar Castell ◽

Rosa Caballol

Keyword(s):

Electron Transfer ◽

Matrix Element ◽

Transfer Matrix ◽

Mixed Valence ◽

Molecular Orbitals ◽

Matrix Element Method ◽

Mixed Valence Compound ◽

Electron Transfer Matrix Element ◽

Element Method

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Electron transfer between tryptophan and tyrosine: Theoretical calculation of electron transfer matrix element for intramolecular hole transfer

Journal of Computational Chemistry ◽

10.1002/jcc.1029 ◽

2001 ◽

Vol 22 (6) ◽

pp. 565-579 ◽

Cited By ~ 19

Author(s):

Xiang-Yuan Li

Keyword(s):

Electron Transfer ◽

Matrix Element ◽

Theoretical Calculation ◽

Transfer Matrix ◽

Hole Transfer ◽

Electron Transfer Matrix Element

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Application of Koopmans’ theorem in evaluating electron transfer matrix element of long-range electron transfer

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00327-4 ◽

2000 ◽

Vol 530 (1-2) ◽

pp. 49-58 ◽

Cited By ~ 5

Author(s):

Xiang-Yuan Li ◽

Xing-Shuo Tang ◽

Shun-Qing Xiao ◽

Fu-Cheng He

Keyword(s):

Electron Transfer ◽

Matrix Element ◽

Long Range ◽

Transfer Matrix ◽

Koopmans Theorem ◽

Electron Transfer Matrix Element

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Ab initio calculations of transport properties of atomic bridges by the recursion-transfer-matrix method

Superlattices and Microstructures ◽

10.1016/j.spmi.2004.03.040 ◽

2003 ◽

Vol 34 (3-6) ◽

pp. 443-449

Author(s):

Kenji Hirose ◽

Nobuhiko Kobayashi ◽

Masaru Tsukada

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Transport Properties ◽

Transfer Matrix ◽

Transfer Matrix Method ◽

Matrix Method

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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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New expression for the effective transfer matrix element in long-range electron transfer reactions

The Journal of Chemical Physics ◽

10.1063/1.477107 ◽

1998 ◽

Vol 109 (12) ◽

pp. 4960-4970 ◽

Cited By ~ 21

Author(s):

Daniel J. Katz ◽

Alexei A. Stuchebrukhov

Keyword(s):

Electron Transfer ◽

Matrix Element ◽

Long Range ◽

Transfer Matrix ◽

Transfer Reactions ◽

Electron Transfer Reactions ◽

Effective Transfer

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