The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
Energy level modeling of lanthanide materials: review and uncertainty analysis
Energy level schemes are an essential tool for the description and interpretation of atomic
spectra. During the last 40 years, several empirical methods and relationships were devised …
spectra. During the last 40 years, several empirical methods and relationships were devised …
Resolving the ambiguity in the relation between Stokes shift and Huang–Rhys parameter
Electronic transitions in luminescent molecules or centers in crystals couple to vibrations.
This results in broadening of absorption and emission bands, as well as in the occurence of …
This results in broadening of absorption and emission bands, as well as in the occurence of …
First-Principles Study of Antisite Defect Configurations in ZnGa2O4:Cr Persistent Phosphors
Zinc gallate doped with chromium is a recently developed near-infrared emitting persistent
phosphor, which is now extensively studied for in vivo bioimaging and security applications …
phosphor, which is now extensively studied for in vivo bioimaging and security applications …
Thermal ionization and thermally activated crossover quenching processes for luminescence in
We investigated thermally activated ionization and thermally activated crossover as the two
possibilities of quenching of 5 d luminescence in P r 3+-doped Y 3 A l 5− x G ax O 12 …
possibilities of quenching of 5 d luminescence in P r 3+-doped Y 3 A l 5− x G ax O 12 …
Charge transfer from Eu2+ to trivalent lanthanide co-dopants: Systematic behavior across the series
Electron transfer processes between lanthanide activators are crucial for the functional
behavior and performance of luminescent materials. Here, a multiconfigurational ab initio …
behavior and performance of luminescent materials. Here, a multiconfigurational ab initio …
Color Control of Pr3+ Luminescence by Electron–Hole Recombination Energy Transfer in CaTiO3 and CaZrO3
Controlling luminescence in phosphors able to produce several emissions from different
stable excited states determines their use in optical devices. We investigate the color control …
stable excited states determines their use in optical devices. We investigate the color control …
An embedded cluster CASPT2 study of the Ce: YVO4 spectrum
Multiconfigurational theory, in combination with the embedded cluster approach, is a precise
and ab initio approach to describe the electronic structure of solids. In this work, the …
and ab initio approach to describe the electronic structure of solids. In this work, the …
Mixed-valence lanthanide-activated phosphors: invariance of the intervalence charge transfer (IVCT) absorption onset across the series
Recently, direct evidence was given for the existence of intervalence charge transfer (IVCT)
states of Eu2+/Eu3+ pairs in Eu-doped fluorite hosts and their signature in absorption …
states of Eu2+/Eu3+ pairs in Eu-doped fluorite hosts and their signature in absorption …
[HTML][HTML] A program system for self-consistent embedded potentials for ionic crystals
Embedded-cluster models of crystalline solids are important to allow accurate wave function
methods to be applicable to solids. The ab initio model potential method for embedding ionic …
methods to be applicable to solids. The ab initio model potential method for embedding ionic …