[HTML][HTML] Molecular simulation-based insights into dye pollutant adsorption: a perspective review
I Salahshoori, Q Wang, MAL Nobre… - Advances in Colloid and …, 2024 - Elsevier
Growing concerns about environmental pollution have highlighted the need for efficient and
sustainable methods to remove dye contamination from various ecosystems. In this context …
sustainable methods to remove dye contamination from various ecosystems. In this context …
Toward quantitative prediction of fluorescence quantum efficiency by combining direct vibrational conversion and surface crossing: BODIPYs as an example
Accurate theoretical description of the electronic structure of boron dipyrromethene
(BODIPY) molecules has been a challenge, let alone the prediction of fluorescence quantum …
(BODIPY) molecules has been a challenge, let alone the prediction of fluorescence quantum …
Toward prediction of nonradiative decay pathways in organic compounds II: Two internal conversion channels in BODIPYs
Boron-dipyrromethene (BODIPY) molecules are widely used as laser dyes and have
therefore become a popular research topic within recent years. Numerous studies have …
therefore become a popular research topic within recent years. Numerous studies have …
Art of architecture: efficient transport through solvent-filled metal–organic frameworks regulated by topology
Guest transport through metal–organic frameworks (MOFs) is a critical process in the
application of MOFs for catalysis. Understanding the interplay between transport behavior …
application of MOFs for catalysis. Understanding the interplay between transport behavior …
Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark …
The vertical excitation energies of 13 BODIPY based dye sensitizers are benchmarked by
means of TD-DFT, using 36 functionals from different DFT rungs. Most TD-DFT results were …
means of TD-DFT, using 36 functionals from different DFT rungs. Most TD-DFT results were …
Singlet and triplet excited states of a series of BODIPY dyes as calculated by TDDFT and DLPNO-STEOM-CCSD methods
A Sbai, J Guthmuller - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
The singlet and triplet excited states of three iodine substituted BODIPY dyes differing by
their substituents (-phenyl,-phenylOH and-phenylNO2) at the meso position of the BODIPY …
their substituents (-phenyl,-phenylOH and-phenylNO2) at the meso position of the BODIPY …
Can time-dependent double hybrid density functionals accurately predict electronic excitation energies of BODIPY compounds?
The vertical excitation energies of 12 BODIPY chromophores are benchmarked via TD-DFT,
using 36 functionals covering different rungs. It was found that most TD-DFT results …
using 36 functionals covering different rungs. It was found that most TD-DFT results …
Tuning the photophysical properties of BODIPY dyes used in DSSCs as predicted by double‐hybrid TD‐DFT: The role of the methyl substituents
A series of 16 BODIPY dye for DSSC applications are designed with the aim of obtaining a
controlled red‐shift of their absorption band maxima. The design is based on changing the …
controlled red‐shift of their absorption band maxima. The design is based on changing the …
Geometry and Chemistry: Influence of Pore Functionalization on Molecular Transport and Diffusion in Solvent-Filled Zirconium Metal–Organic Frameworks
Postsynthetic modification (PSM) of metal–organic frameworks (MOFs) enables
incorporation of diverse functionalities in pores for chemical separations, drug delivery, and …
incorporation of diverse functionalities in pores for chemical separations, drug delivery, and …
Development and characterization of BODIPY-derived tracers for fluorescent labeling of the endoplasmic reticulum
Visualization of the structure of the Endoplasmic Reticulum (ER) in living cells is important
for the understanding of its function. Here we synthesized a library of BODIPY labeled 8 …
for the understanding of its function. Here we synthesized a library of BODIPY labeled 8 …