Photo-induced Electron Transfer or Proton-Coupled Electron Transfer in Methylbipyridine/Phenol Complexes: A Time-Dependent Density Functional Theory Investigation

2019 ◽  
Vol 123 (38) ◽  
pp. 8122-8129 ◽  
Author(s):  
Tousif Hossen ◽  
Kalyanasis Sahu
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Proton Coupled Electron Transfer ◽  
Photo Induced Electron Transfer ◽  
Dependent Density

Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory

2019 ◽  
Vol 21 (18) ◽  
pp. 9052-9060 ◽  
Author(s):  
Miłosz Martynow ◽  
Stephan Kupfer ◽  
Sven Rau ◽  
Julien Guthmuller
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Excited State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Excited state characters and energies of molecular photocatalysts are calculated by TDDFT to deduce trends for the electron transfer efficiencies.

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

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