Experimental and Time-Dependent Density Functional Theory Characterization of the UV–Visible Spectra of Monomeric and μ-Oxo Dimeric Ferriprotoporphyrin IX

2012 ◽  
Vol 51 (19) ◽  
pp. 10233-10250 ◽  
Author(s):  
David Kuter ◽  
Gerhard A. Venter ◽  
Kevin J. Naidoo ◽  
Timothy J. Egan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Visible Spectra ◽  
Uv Visible ◽  
Dependent Density

UV/Visible spectra of natural polyphenols: A time-dependent density functional theory study

2012 ◽  
Vol 131 (1) ◽  
pp. 79-89 ◽  
Author(s):  
El Hassane Anouar ◽  
Johannes Gierschner ◽  
Jean-Luc Duroux ◽  
Patrick Trouillas
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Natural Polyphenols ◽  
Visible Spectra ◽  
Uv Visible ◽  
Dependent Density

Time dependent-density functional theory (TD-DFT) and experimental studies of UV–Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC

2018 ◽  
Vol 1157 ◽  
pp. 463-468 ◽  
Author(s):  
Eliana Maira A. Valle ◽  
Vinicius Gonçalves Maltarollo ◽  
Michell O. Almeida ◽  
Kathia Maria Honorio ◽  
Mauro Coelho dos Santos ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cyclic Voltammetry ◽  
Density Functional ◽  
Experimental Studies ◽  
Time Dependent ◽  
Functional Theory ◽  
Visible Spectra ◽  
Td Dft ◽  
Uv Visible ◽  
Dependent Density

TD-DFT benchmark for UV-visible spectra of fused-ring electron acceptors using global and range-separated hybrids

2020 ◽  
Vol 22 (15) ◽  
pp. 7864-7874 ◽  
Author(s):  
Amjad Ali ◽  
Muhammad Imran Rafiq ◽  
Zhuohan Zhang ◽  
Jinru Cao ◽  
Renyong Geng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electron Acceptors ◽  
Time Dependent ◽  
Functional Theory ◽  
Visible Spectra ◽  
Td Dft ◽  
Fused Ring ◽  
Uv Visible ◽  
Dependent Density

The accuracy of Time-Dependent Density Functional Theory in predicting the vertical absorption wavelength of 50 widely-used fused-ring electron acceptors (FREAs) has been investigated by considering the solvent effects.

scholarly journals Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study

2020 ◽  
Vol 22 (3) ◽  
pp. 1611-1623
Author(s):  
Mattia Migliore ◽  
Andrea Bonvicini ◽  
Vincent Tognetti ◽  
Laure Guilhaudis ◽  
Marc Baaden ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Dependent Density

TDDFT coupled with molecular dynamics simulations are used for β-turn characterization by ECD spectroscopy.

scholarly journals Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

2017 ◽  
Vol 121 (20) ◽  
pp. 3909-3917 ◽  
Author(s):  
M. Micciarelli ◽  
B. F. E. Curchod ◽  
S. Bonella ◽  
C. Altucci ◽  
M. Valadan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Photochemical Properties ◽  
Dependent Density

Characterization of Excited-State Magnetic Exchange in Mn2+-Doped ZnO Quantum Dots Using Time-Dependent Density Functional Theory

2011 ◽  
Vol 115 (43) ◽  
pp. 20986-20991 ◽  
Author(s):  
Ekaterina Badaeva ◽  
Joseph W. May ◽  
Jiao Ma ◽  
Daniel R. Gamelin ◽  
Xiaosong Li
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Excited State ◽  
Density Functional ◽  
Time Dependent ◽  
Magnetic Exchange ◽  
Functional Theory ◽  
Doped Zno ◽  
Dependent Density
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