Cost-effective simulations of vibrationally-resolved absorption spectra of fluorophores with machine-learning-based inhomogeneous broadening
EF Petrusevich, MHE Bousquet… - Journal of Chemical …, 2023 - ACS Publications
The results of electronic and vibrational structure simulations are an invaluable support for
interpreting experimental absorption/emission spectra, which stimulates the development of …
interpreting experimental absorption/emission spectra, which stimulates the development of …
Data-driven machine learning models for quick prediction of the Stokes shift of organic fluorescent materials
Y Zhao, K Chen, L Zhu, Q Huang - Dyes and Pigments, 2023 - Elsevier
Organic fluorescent materials are widely used in various fields, including OLEDs, organic
solar cells, and bio-imaging. However, designing and synthesizing new fluorescent organic …
solar cells, and bio-imaging. However, designing and synthesizing new fluorescent organic …
The effects of heteroatoms Si and S on tuning the optical properties of rhodamine‐and fluorescein‐based fluorescence probes: a theoretical analysis
The effects of the incorporated heteroatoms Si and S on tuning the optical properties of
rhodamine‐and fluorescein‐based fluorescence probes is investigated using DFT and time …
rhodamine‐and fluorescein‐based fluorescence probes is investigated using DFT and time …
Insights for vibronic effects on spectral shapes of electronic circular dichroism and circularly polarized luminescence of aza [7] helicene
Y Liu, Q Xu, J Sun, L Wang, D He, M Wang… - Spectrochimica Acta Part …, 2020 - Elsevier
We present a systematic study of vibrationally resolved absorption (ABS), electronic circular
dichroism (ECD), emission (EMI), and circularly polarized luminescence (CPL) of aza [7] …
dichroism (ECD), emission (EMI), and circularly polarized luminescence (CPL) of aza [7] …
Influence of Silver Doping on the Photoluminescence of Protected AgnAu25–n Nanoclusters: A Time-Dependent Density Functional Theory Investigation
F Muniz-Miranda, MC Menziani… - The Journal of Physical …, 2015 - ACS Publications
The effect of silver doping on the electronic properties and photoluminescence of a class of
structurally similar Ag n Au25–n 2+ nanoclusters (0≤ n≤ 13) has been investigated here by …
structurally similar Ag n Au25–n 2+ nanoclusters (0≤ n≤ 13) has been investigated here by …
Efficient Self‐Contained Photoacid Generator System Based on Photochromic Terarylenes
R Li, T Nakashima, R Kanazawa… - … A European Journal, 2016 - Wiley Online Library
A series of highly sensitive neutral photoacid generators (PAGs) based on photochromic
terarylenes was prepared. Like the example presented herein, these compounds show a …
terarylenes was prepared. Like the example presented herein, these compounds show a …
Dual photochemical bond cleavage for a diarylethene-based phototrigger containing both methanolic and acetic sources
O Galangau, S Delbaere… - The Journal of …, 2016 - ACS Publications
In this paper, we present a novel concept for “smarter” photolabile organic compounds
combining not one but two caged functions. As proof of principle, this diarylethene-based …
combining not one but two caged functions. As proof of principle, this diarylethene-based …
Molecular Rotor Functionalized with a Photoresponsive Brake
A molecular motor that has been previously shown to rotate when fueled by electrons
through a scanning tunneling microscope tip has been functionalized with a terarylene …
through a scanning tunneling microscope tip has been functionalized with a terarylene …
Investigating the molecular and aggregated states of a drug molecule rutaecarpine using spectroscopy, microscopy, crystallography and computational studies
SS Dandpat, M Sarkar - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
The photophysical properties of a potential drug molecule rutaecarpine have been
investigated in molecular as well as aggregated states. All systems have been characterized …
investigated in molecular as well as aggregated states. All systems have been characterized …
Improving the Brightness of Pyronin Fluorophore Systems through Quantum-Mechanical Predictions
B Walls, O Suleiman, C Arambula, A Hall… - The journal of …, 2022 - ACS Publications
The pyronin class of fluorophores serves a critical role in numerous imaging applications,
particularly involving preferential staining of RNA through base pair intercalation. Despite …
particularly involving preferential staining of RNA through base pair intercalation. Despite …