… the geometries and the excited electronic transition of porphyrins, we used DFT and TD-DFT …
changed (vide supra), while the electronic structures are shown to be distinctly different as …

… In this work, DFT and TD-DFT calculations were employed to study the electronic structures
and … ground-state geometries were obtained without any symmetry constrains at the Beckeʹs …

… -dependent density functional theory (SO-TD-DFT) calculations. … ligand effects on geometry
and electronic structures of uranyl … -Vis absorption spectra are simulated by SO-TD-DFT calcu…

… density functional theory (TD-DFT… TDDFT analytical gradients both in gas phase and in
solution10,11 facilitates the access to the geometric and electronic structures of excited electronic …

… Abstract: We investigated the electronic structure, photophysical … in combination with DFT/
TD-DFT methods to investigate the … electronic transition based on the optimized geometries of …

… 采用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)分别 计算… In this paper, the geometries
and electronic structures of the … DFT method, and the optical properties of them are studied …

… We present a theoretical study of the electronic structures and … geometries and the electronic
and vibrational structures for … using density functional theory (DFT) and time鄄dependent …

… geometries and electronic structures of the studied molecules were obtained using the density
functional theory (DFT) … When taking into consideration this difference, the TD/DFT method …

… ) to enhance the electron donating ability. The geometries, electronic structures, and optical
… (TTF) units as auxiliary donor, have been designed and studied by DFT and TD-DFT. The …

… the geometrical and electronic structures, absorption spectrum, adsorption … Based on the
fully optimized geometry, the frequency … DFT and TD-DFT calculations on the studied dyes were …