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Furthermore, vertical electronic excitations are calculated using time dependent density functional theory studies.
The electronic excitation energies and intensities of the six lowest-energy spin allowed transitions were calculated using time dependent density functional theory (TD-DFT).
Test results show that the time delay estimates and their variances calculated using time and frequency domain methods are almost identical.
bThe excited state energies are calculated using time dependent DFT with the B2PLYP functional at the ground state optimised geometry.
Based on the finite volume method, the temperature field results are also calculated using time domain simulation.
FOS reduces the time consumed for orthogonal functions definition and the required memory through its implicit determination using GS coefficients, which are calculated using time averaging instead of point-by-point computation (Korenberg 1989).
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Optical rotation of each DFT-optimized conformer was then calculated using time-domain density functional theory (TDDFT) at the same theory level.
Gas phase absorption spectra calculated using time-dependent DFT were found to be in good agreement with spectra measured in solution.
The effects of these alternations on the molecular structures and the electron absorption spectra are calculated using time-dependant density functional theory (TDDFT).
K*-values were calculated using time-activity curves (TACs) from each VOI as input and compared to the K-value calculated using arterial blood samples as input.
HRV measures were calculated using time-domain measures.
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