Electronic Coupling Matrix Elements in Acceptor-Donor Excited States and the Effect of Charge-Transfer Character on Their Radiative Rate Constants

1994 ◽  
Vol 116 (7) ◽  
pp. 3147-3148 ◽  
Author(s):  
I. R. Gould ◽  
R. H. Young ◽  
L. J. Mueller ◽  
A. C. Albrecht ◽  
S. Farid
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Rate Constants ◽  
Electronic Coupling ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Radiative Rate

scholarly journals Molecular Excited States: Accurate Calculation of Relative Energies and Electronic Coupling Between Charge Transfer and Non-Charge Transfer States

2015 ◽  
Vol 119 (2) ◽  
pp. 253-262 ◽  
Author(s):  
Brad S. Veldkamp ◽  
Xinle Liu ◽  
Michael R. Wasielewski ◽  
Joseph E. Subotnik ◽  
Mark A. Ratner
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Electronic Coupling ◽  
Accurate Calculation ◽  
Molecular Excited States

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

2015 ◽  
Vol 17 (22) ◽  
pp. 14342-14354 ◽  
Author(s):  
Adam Kubas ◽  
Fruzsina Gajdos ◽  
Alexander Heck ◽  
Harald Oberhofer ◽  
Marcus Elstner ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Organic Molecules ◽  
Electronic Coupling ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Conjugated Organic Molecules ◽  
Molecular Electron ◽  
Molecular Charge ◽  
High Level

The accuracy of DFT-based approaches is assessed for calculation of electronic coupling matrix elements for molecular electron transfer. Benchmark ab initio calculations show that they give reliable results for a series of π-conjugated organic molecules, relevant to semiconducting organic materials.

Use of Modern Electron Transfer Theories To Determine Electronic Coupling Matrix Elements in Intramolecular Systems

1998 ◽  
Vol 102 (28) ◽  
pp. 5529-5541 ◽  
Author(s):  
Krishna Kumar ◽  
Igor V. Kurnikov ◽  
David N. Beratan ◽  
David H. Waldeck ◽  
Matthew B. Zimmt
Keyword(s):  
Electron Transfer ◽  
Electronic Coupling ◽  
Matrix Elements ◽  
Coupling Matrix

Fast estimation of the internal conversion rate constant in photophysical applications

2021 ◽  
Vol 23 (11) ◽  
pp. 6344-6348
Author(s):  
R. R. Valiev ◽  
R. T. Nasibullin ◽  
V. N. Cherepanov ◽  
A. Kurtsevich ◽  
D. Sundholm ◽  
...  
Keyword(s):  
Rate Constant ◽  
Efficient Method ◽  
Rate Constants ◽  
Conversion Rate ◽  
Internal Conversion ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Fast Estimation

An efficient method for estimating non-adiabatic coupling matrix elements (NACME) and rate constants for internal conversion (kIC) is presented.

Cross Sections and Rate Constants for Charge Transfer into Excited States

2006 ◽  
Vol 3 (2) ◽  
pp. 147-150 ◽  
Author(s):  
Krassimir A. Temelkov ◽  
Nikolay K. Vuchkov ◽  
Nikola V. Sabotinov
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Cross Sections ◽  
Rate Constants

scholarly journals Charge transfer characteristics of fullerene-free polymer solar cells via multi-state electronic coupling treatment

2020 ◽  
Vol 4 (8) ◽  
pp. 4137-4157
Author(s):  
Tuuva Kastinen ◽  
Terttu I. Hukka
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Solar Cell ◽  
Excited States ◽  
Long Range ◽  
Polymer Solar Cell ◽  
Polymer Solar Cells ◽  
Electronic Coupling ◽  
Cell Systems ◽  
Coupling Treatment

Dispersion-corrected optimally tuned long-range corrected functional provides constant electronic couplings for non-fullerene polymer solar cell systems regardless of the number of the excited states included in the calculations.

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