scholarly journals Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations

2017 ◽  
Vol 19 (46) ◽  
pp. 31007-31010 ◽  
Author(s):  
Lluís Blancafort ◽  
Alexander A. Voityuk
Keyword(s):  
Electron Transfer ◽  
Dft Calculations ◽  
Charge Separation ◽  
Photoinduced Electron Transfer ◽  
Simple Approach ◽  
Electronic Coupling ◽  
Td Dft ◽  
Photoinduced Charge Separation ◽  
Transfer Integral ◽  
Photoinduced Charge

A simple approach to estimate the electronic coupling for photoinduced charge separation in materials and biomolecules is proposed.

Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories

2019 ◽  
Vol 21 (8) ◽  
pp. 4387-4393 ◽  
Author(s):  
Lorenzo Cupellini ◽  
Paweł Wityk ◽  
Benedetta Mennucci ◽  
Janusz Rak
Keyword(s):  
Electron Transfer ◽  
Charge Separation ◽  
Photoinduced Electron Transfer ◽  
Charge Recombination ◽  
Photoinduced Charge Separation ◽  
Photoinduced Charge

Neither the rates of photoinduced charge separation nor charge recombination account for the substantial damage observed in the 5′-ABrU sequence.

Electron transfer and exciplex chemistry of functionalized nanocarbons: effects of electronic coupling and donor dimerization

2018 ◽  
Vol 3 (4) ◽  
pp. 352-366 ◽  
Author(s):  
Tomokazu Umeyama ◽  
Hiroshi Imahori
Keyword(s):  
Electron Transfer ◽  
Solar Energy ◽  
Energy Conversion ◽  
Charge Separation ◽  
Artificial Photosynthesis ◽  
Solar Energy Conversion ◽  
Electronic Coupling ◽  
The Past ◽  
Photoinduced Charge Separation ◽  
Photoinduced Charge

In the past few decades, research on the construction of donor–bridge–acceptor linked systems capable of efficient photoinduced charge separation has fundamentally contributed to the fields of artificial photosynthesis and solar energy conversion.

Photoinduced charge separation in a carotenoid-porphyrin-diquinone tetrad: enhancement of quantum yields via control of electronic coupling

1993 ◽  
Vol 176 (2-3) ◽  
pp. 321-336 ◽  
Author(s):  
Seung-Joo Lee ◽  
Janice M. DeGraziano ◽  
Alisdair N. Macpherson ◽  
Eun-Ju Shin ◽  
Pamela K. Kerrigan ◽  
...  
Keyword(s):  
Charge Separation ◽  
Quantum Yields ◽  
Electronic Coupling ◽  
Photoinduced Charge Separation ◽  
Photoinduced Charge

Occurrence of photoinduced charge separation by the modulation of the electronic coupling between pyrene dimers and chemically converted graphenes

2017 ◽  
Vol 53 (6) ◽  
pp. 1025-1028 ◽  
Author(s):  
Tomokazu Umeyama ◽  
Jinseok Baek ◽  
Junya Mihara ◽  
Nikolai V. Tkachenko ◽  
Hiroshi Imahori
Keyword(s):  
Charge Separation ◽  
Electronic Coupling ◽  
Exciplex Formation ◽  
Photoinduced Charge Separation ◽  
A Charge ◽  
Photoinduced Charge

The photoexcitation of the pyrene dimer on graphene resulted in the final formation of a charge-separated (CS) state following an exciplex formation, while that of the pyrene monomer on graphene generated the corresponding exciplex solely.

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