Choosing bad versus worse: predictions of two-photon-absorption strengths based on popular density functional approximations
M Chołuj, MM Alam, MTP Beerepoot… - Journal of Chemical …, 2022 - ACS Publications
We present a benchmark study of density functional approximation (DFA) performances in
predicting the two-photon-absorption strengths in π-conjugated molecules containing …
predicting the two-photon-absorption strengths in π-conjugated molecules containing …
Benchmarking density functional approximations for excited-state properties of fluorescent dyes
AM Grabarz, B Ośmiałowski - Molecules, 2021 - mdpi.com
This study presents an extensive analysis of the predictive power of time-dependent density
functional theory in determining the excited-state properties of two groups of important …
functional theory in determining the excited-state properties of two groups of important …
A computational strategy for the design of photochromic derivatives based on diarylethene and Nickel dithiolene with large contrast in nonlinear optical properties
A Avramopoulos, R Zaleśny, H Reis… - The Journal of …, 2020 - ACS Publications
We designed a series of photochromic derivatives by employing density functional method
(CAM-B3LYP/6-31G*). These compounds are based on DAE (diarylethenes), both sides of …
(CAM-B3LYP/6-31G*). These compounds are based on DAE (diarylethenes), both sides of …
Synthesis, spectroscopic characterization, one and two-photon absorption properties and electrochemistry of π-expanded BODIPYs dyes
Monostyryl and distyryl substituted BODIPY derivatives were synthesized by the
Knoevenagel condensation reaction and fully characterized by 1 H NMR and HRMS. Their …
Knoevenagel condensation reaction and fully characterized by 1 H NMR and HRMS. Their …
Controlling two-photon action cross section by changing a single heteroatom position in fluorescent dyes
B Ośmiałowski, EF Petrusevich… - The Journal of …, 2020 - ACS Publications
The optimization of nonlinear optical properties for “real-life” applications remains a key
challenge for both experimental and theoretical approaches. In particular, for two-photon …
challenge for both experimental and theoretical approaches. In particular, for two-photon …
In Silico Screening of Two‐Photon Absorption Properties of a Large Set of Bis‐Difluoroborate Dyes
In this work we strive to unravel the relationships between the two‐photon absorption (2PA)
cross‐sections and structural modifications in an extended panel (280 compounds) of large …
cross‐sections and structural modifications in an extended panel (280 compounds) of large …
Computer-aided design of two-photon-absorbing organic chromophores
L Petrusevich - 2023 - search.proquest.com
Nowadays two-photon absorption (2PA) phenomenon has a significant influence on the
development of molecular biology, medicine, optics, and information technology …
development of molecular biology, medicine, optics, and information technology …