In this perspective, we present an overview of the determination of excited-state properties of
“real-life” dyes, and notably of their optical absorption and emission spectra, performed …

Photocyclization and photoisomerization of fulgides have been extensively studied
experimentally and computationally due to their significant potential applications for …

Single crystals of TbPO 4 were grown by high temperature solid-state reaction and identified
by means of X-ray diffraction, infrared and Raman spectroscopies analysis. The electronic …

YbPO 4 crystals were synthesized by solid-state reaction and characterized by X-ray
diffraction, infrared and Raman spectroscopies. The electronic structure and optical …

Abstract Monoclinic LaPO 4 and LaPO 4: Eu have been prepared by the hydrothermal
method. The phase composition, UV–Vis absorption spectrum, excitation and emission …

The structures and properties of a single-molecule photochromic switch consisting of 3
photochromic moieties is investigated. Using time-dependent density functional theory (TD …

The lattice constants, electronic structure, and optical properties of Gadolinium
monophosphate GdPO 4 are investigated using the first principles calculations. Our …

The structural and electronic properties of a photochromic molecule dictate their potential
photochemical activity. To gain insight into these influences, the ground‐state structure and …

Abstract Density Functional Theory (DFT) and Time Dependent-Density Functional Theory
(TD-DFT) were used to simulate the electronic and absorbance properties of mono-and di …

Density functional theory and time‐dependent density functional theory were employed to
theoretically analyze the effect of different substituents on the spectroscopic properties of …