TDDFTTime-Dependent Density Functional Theory
TDDFTTime-Dependent Density-Functional Theory
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Following geometry optimization, TDDFT (nroots = 16) was used for the sake of calculating the electronic excited states.
The prediction involves the MN12SX density functional beginning with the HOMO-LUMO gap instead of TDDFT calculations.
The DFT and the TDDFT calculations were performed with the TURBOMOLE [14] suite of programs using orbital basis sets of split valence [SVP]: [4s3p1d] [15] in the case of Si.
The absorption and fluorescence spectra, frontier molecular orbital, energy gaps, electronic structures, and MEP of Tetrabromophenol blue and Bromoxylenol blue are computed via DFT and TDDFT methods.
--The maximums UV-Vis absorption spectra, obtained by TDDFT calculations, are in the range of 748-511 nm, suggest that our designed compounds must absorb and convert the sunlight to electricity.
The absorption spectra have been computed by using time dependent density functional theory (TDDFT) at TD-B3LYP/6-31G level of theory.
In this work, theoretical study by using density functional theory (DFT) and time-dependent (TDDFT) methods on eight small conjugated compounds based on terthiophene end-capped by several electron donor groups (-H, -CH3, -O-CH3, phenyl, fluorinyl, furanyl, thiophenyl and thienylenevinylenyl).
In this study, a cyanidin, which belongs to flavonoids, based new organic dye is modeled and its suitability as a novel sensitizer in DSSC is computationally tested using density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations.
Schatz, "TDDFT studies of absorption and SERS spectra of pyridine interacting with Au20," Journal of Physical Chemistry A, vol.