journal article·2026-02

Machine learning-assisted study on structure-property relationships of dyes: A review

Jia-Le Mao, Hui-Long Wei, Zheng-Hong Luo

Dyes and Pigments· Volume 245
Publisher page

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

References (100+)

Show source-provided references
1. A review on classifications, recent synthesis and applications of textile dyes10.1016/j.inoche.2020.107891 ↗
2. Recent progress in functional dye‐doped liquid crystal devices10.1002/adfm.202210664 ↗
3. Synthesis of multi-donor dyes and influence of molecular design on dye-sensitized solar cells10.1039/C6RA08530J ↗
4. Fluorescent boron Schiff bases dyes for staining silk fibroin: green synthesis, structural characterization, DFT, and photophysical properties10.1002/aoc.4609 ↗
5. Dyes and stains: from molecular structure to histological application Tania10.2741/4197 ↗
6. A theoretical investigation: effect of structural modifications on molecular, electronic, and optical properties of phosphonate substituted BODIPY dyes10.1002/slct.202100821 ↗
7. Novel thiazole based styryl dyes with benzimidazole unit - synthesis, photophysical and TD-DFT studies10.1007/s10895-016-1943-8 ↗
8. Investigation of structural and optical properties of some [1,4]Dithiine-porphyrazine dyes10.3390/molecules27051651 ↗
9. Synthesis, structural elucidation, solvatochromism and spectroscopic properties of some azo dyes derived from 6-chloro-4-hydroxyquinoline-2(1H)-one10.1016/j.molstruc.2015.12.001 ↗
10. Carbazole-containing porphyrazines and phthalocyanines: synthesis, optical properties and application10.1039/D4NJ04430D ↗
11. NLOphoric mono-azo dyes with negative solvatochromism and in-built ESIPT unit from ethyl 1,3-dihydroxy-2-naphthoate: estimation of excited state dipole moment and pH study10.1016/j.dyepig.2016.10.032 ↗
12. Azo-hidrazon tautomerija arilazo piridonskih boja
13. Deep learning for biology10.1038/d41586-018-02174-z ↗
14. Emerging trends in machine learning for computational fluid dynamics10.1109/MCSE.2023.3264340 ↗
15. Searching for exotic particles in high-energy physics with deep learning10.1038/ncomms5308 ↗
16. Machine learning applications for chemical reactions10.1002/asia.202200203 ↗
17. Molecular representations for machine learning applications in chemistry10.1002/qua.26870 ↗
18. Deep learning10.1038/nature14539 ↗
19. Deep learning in drug discovery10.1002/minf.201501008 ↗
20. Symmetry-Adapted machine learning for tensorial properties of atomistic systems10.1103/PhysRevLett.120.036002 ↗
21. 2022
22. Prediction of organic reaction outcomes using machine learning10.1021/acscentsci.7b00064 ↗
23. Azo chromophores for nonlinear-optical application10.1007/s11172-021-3080-z ↗
24. Anthraquinone Liquid crystal dichroic dyes - a new form of chromonic dye?10.1080/02678292.2011.620181 ↗
25. Fluorescence assisted capillary electrophoresis of glycans enabled by the negatively charged auxochromes in 1‐aminopyrenes10.1002/anie.202013187 ↗
26. Outcomes of folic acid esterification upon the properties of hydrophilic phenothiazinium dyes: new photosensitizers for antimicrobial photodynamic therapy10.1016/j.jphotochem.2024.115500 ↗
27. The Effect of bulky electron-donating thioether substituents on the performances of Phthalocyanine based Dye Sensitized Solar Cells10.1039/D0SE01277G ↗
28. Printing properties of the red reactive dyes with different number sulfonate groups on cotton fabric10.1016/j.carbpol.2013.09.107 ↗
29. Design and synthesis of novel chromophore with Multi-Carboxyl groups10.1080/10406638.2016.1165261 ↗
30. The use of new metallophthalocyanines carrying peripherally 4-methyl-N-(3-morpholinopropyl)benzenesulfonamide moieties for the sensitive fluorimetric determination of banned food dye Sudan II in red chili peppers10.1016/j.saa.2020.119222 ↗
31. Synthesis of novel biologically active thiazole dyes and their applications10.1108/PRT-09-2018-0102 ↗
32. Nonlinear optical properties of pyrimidine chromophores10.1016/j.dyepig.2020.108659 ↗
33. Synthesis, spectroscopic, thermodynamics and kinetics analysis study of novel polymers containing various azo chromophore10.1038/s41598-019-57264-3 ↗
34. Hydrogen bonding intermolecular effect on electro-optical response of doped 6PCH nematic liquid crystal with some azo dyes10.1016/j.optmat.2016.03.019 ↗
35. NLOphoric anthraquinone dyes – a review10.1002/slct.202400736 ↗
36. Highly solvatochromic fluorescence of anthraquinone dyes based on triphenylamines10.1016/j.dyepig.2017.05.024 ↗
37. Theoretical analysis on D-π-A dye molecules with different acceptors and terminal branches for highly efficient dye-sensitized solar cells10.1016/j.jmgm.2023.108677 ↗
38. Recent advances in phthalocyanines for chemical sensor, non-linear optics (NLO) and energy storage applications10.1016/j.ccr.2020.213359 ↗
39. Symmetric phthalocyanine charge carrier for dual redox flow Battery/Capacitor applications10.1021/acsaem.9b01317 ↗
40. Π-Extended hexadeca-substituted cobalt phthalocyanine as an active layer for organic field-effect transistors10.1039/C8DT02948B ↗
41. Correlating theory with experimental data on the effect of symmetry on the electrocatalytic behaviour of Co phthalocyanines10.1016/j.ica.2023.121548 ↗
42. Influences of molecular structures on the spectral properties and photostability of rhodamine dyes10.1007/s11164-023-05016-4 ↗
43. Solubility enhancement of indigo dye through biochemical reduction and structural modification10.1007/s11814-022-1165-5 ↗
44. Synthesis, characterization, and dyeing assessment of reactive dyes containing a benzsulfonamide moiety10.1007/s12221-021-0179-7 ↗
45. A fluorinated carbanionic substituent for improving water solubility and lipophilicity of fluorescent dyes10.1002/anie.202012764 ↗
46. The influence of systematic structure alterations on the photophysical properties and conjugation characteristics of asymmetric cyanine 5 dyes10.1016/j.dyepig.2018.01.029 ↗
47. The relationship between the substitution position of hydrophobic groups on near‐magenta anthraquinone dyestuffs and the dyeing performance for polypropylene fabric dyed in supercritical carbon dioxide10.1111/cote.12610 ↗
48. One-pot accessing of meso-aryl heptamethine indocyanine NIR fluorophores and potential application in developing dye-antibody conjugate for imaging tumor10.1016/j.cclet.2024.109994 ↗
49. A versatile platform to generate prodrugs with rapid and precise albumin hitchhiking and high cargo loading for tumor‐targeted chemotherapy10.1002/smll.202304253 ↗
50. A new way to improve the light-fastness of azo reactive dyes through the introduction of benzene sulfonamide derivatives into the triazine ring10.1039/C9RA02108F ↗
51. Dibenzophenazine‐based TADF emitters as dual electrochromic and electroluminescence materials10.1002/chem.202200826 ↗
52. Design of near-infrared dyes based on π-conjugation system extension 2. Theoretical elucidation of framework extended derivatives of perylene chromophore10.1021/cm000857v ↗
53. Theoretical and experimental spectroscopic investigation of new polymethine donor-π-acceptor cyanine dyes: synthesis, photophysical, and TDDFT studies10.1016/j.molstruc.2018.07.021 ↗
54. Comparing of the crystal structure and spectroscopic properties of some stilbazolium dyes with enlarged π-conjugated system I. Chromophores with p-dimethylamino group10.1016/j.dyepig.2016.09.034 ↗
55. Modulate the structures and photophysical properties of pyrene-based far-red fluorescent cationic dyes by regio-effect10.1016/j.snb.2018.08.075 ↗
56. Evaluation of nuclear imaging potential and photodynamic therapy efficacy of symmetrical and asymmetrical zinc phthalocyanines10.1016/j.jddst.2016.04.005 ↗
57. Design and synthesis of new ruthenium complex for dye-sensitized solar cells10.1039/C6RA10881D ↗
58. Visible Light-Promoted β-Functionalization of carbonyl compounds in the presence of organic dyes10.1021/acs.joc.3c00890 ↗
59. An investigation into the origin of variations in photovoltaic performance using D – D – π – a and D – a – π – a triphenylimidazole dyes with a copper electrolyte10.1039/D1ME00073J ↗
60. D - π - a structured porphyrin and organic dyes with easily synthesizable donor units for Low-Cost and efficient Dye-Sensitized solar cells10.1021/acsami.9b05510 ↗
61. D-A-π-A based organic dyes for efffcient DSSCs: a theoretical study on the role of π-spacer10.1016/j.commatsci.2019.01.033 ↗
62. Variation in solvato-, AIE- and mechano- fluorochromic behavior for furanyl and thiophenyl-substituted anthranyl p-conjugates: the role of tiny flanking donor groups10.1039/D1MA00664A ↗
63. A2B2 type porphyrins with meso-donor groups: synthesis, X-ray structures, DFT studies and photocatalytic application using sunlight10.1016/j.dyepig.2022.110861 ↗
64. The effect of relative position of the π -spacer center between donor and acceptor on the overall performance of D- π -A dye: a theoretical study with organic dye10.1016/j.electacta.2017.04.168 ↗
65. Steric effects on the photovoltaic performance of panchromatic ruthenium sensitizers for Dye-Sensitized solar cells10.1021/acsami.3c19298 ↗
66. Synthesis of zinc phthalocyanine with large steric hindrance and its photovoltaic performance for dye-sensitized solar cells10.1039/C4DT03397C ↗
67. The relationship between solid-state fluorescence intensity and molecular packing of coumarin dyes10.1016/j.dyepig.2009.01.014 ↗
68. Tetra-Carbazole based electroactive donor-acceptor dyes: effect of the phenyl bridging unit on the electrochromic performance10.1016/j.dyepig.2022.110467 ↗
69. Extremely condensing triplet states of DPEPO-type hosts through constitutional isomerization for high-efficiency deep-blue thermally activated delayed fluorescence diodes10.1039/C5SC04848F ↗
70. Effect of the spatial configuration of donors on the photovoltaic performance of co-adsorbent organic dyes formed by Z/E configuration10.1016/j.optmat.2023.113922 ↗
71. Modulating optical and electrochemical properties of perylene dyes by twisting aromatic π-system structures10.1016/j.dyepig.2021.109261 ↗
72. Rational design of near‐infrared absorbing organic dyes: controlling the HOMO–LUMO gap using quantitative molecular orbital theory10.1002/jcc.25731 ↗
73. Styryl and phenylethynyl based coumarin chromophores for dye sensitized solar cells10.1016/j.jphotochem.2017.12.018 ↗
74. A new near-infrared ratiometric fluorescent probe based on quinoline-fused rhodamine dye for sensitive detection of cysteine and homocysteine in mitochondria10.1016/j.dyepig.2020.108710 ↗
75. Rhodium or ruthenium‐catalyzed oxidative CH/CH cross‐coupling: direct access to extended π‐conjugated systems10.1002/anie.201207196 ↗
76. Quinoline-Containing π -Conjugated systems: synthesis, research, and application of quinophthalone dyes10.1134/S2634827623600196 ↗
77. Acenaphthylene-Based chromophores for Dye-Sensitized solar cells: synthesis, spectroscopic properties, and theoretical calculations10.1021/acsomega.4c01201 ↗
78. Rational design of broadly absorbing boron Dipyrromethene-Carbazole dyads for Dye-Sensitized solar cells: a DFT study10.1021/acsomega.1c02121 ↗
79. Alkyl polyglucoside (APG) nonionic Surfactant-Based reverse micellar dyeing of cotton fabric - a study of reactive dyes with different functional groups
80. Color, fastness, antibacterial, and skin sensitivity properties of high lightfastness azo disperse dyes incorporating sulfamide groups10.1007/s12221-020-1148-2 ↗
81. Development of water solubility of 2-Phenylsulfanylhydroquinone dimer dye10.1021/acsomega.1c00703 ↗
82. Recent review on Synthesis, spectral Studies, versatile applications of azo dyes and its metal complexes10.1016/j.rechem.2023.100890 ↗
83. Zinc phthalocyanine compound-based photo-electric organic shock-proof disposable flexible sensors10.1016/j.dyepig.2023.111772 ↗
84. WESTPA 2.0: high-performance upgrades for weighted ensemble simulations and analysis of longer-timescale applications10.1021/acs.jctc.1c01154 ↗
85. The electronic spectra of symmetric cyanine dyes: a CASPT2 study10.1039/b103417k ↗
86. Electronic π‐to‐π∗ excitations of rhodamine dyes exhibit a time‐dependent Kohn–Sham theory “cyanine problem”10.1002/open.201700046 ↗
87. Modelling heterocyclic azo dye affinities for cellulose fibres by computational approaches10.1016/j.dyepig.2012.01.015 ↗
88. Semiempirical configuration interaction calculations for ru‐centered dyes10.1002/jcc.25190 ↗
89. Taming semi-empirical methods for PAHs and vibrational spectra10.1016/j.jms.2023.111846 ↗
90. Synthesis, structure, spectral properties and DFT quantum chemical calculations of 4-aminoazobenzene dyes. Effect of intramolecular hydrogen bonding on photoisomerization10.1016/j.saa.2016.12.005 ↗
91. Switching on optical properties of D-π-A DSSC sensitizers from π-spacers towards machine learning10.1016/j.solener.2019.06.044 ↗
92. Quantum chemical calculation of maximum absorption wavelength based on dispersed dye structure
93. Density functional theory/time-dependent density functional theory investigations on the color-structure relationship of biopigment molecules10.1177/17475198231223654 ↗
94. Charge transfer enhancement in the D-π-A type porphyrin dyes: a density functional theory (DFT) and Time-Dependent density functional theory (TD-DFT) study10.3390/molecules21121618 ↗
95. Accurate theoretical prediction of optical properties of BODIPY dyes10.1002/qua.26159 ↗
96. Design of a D-π-A-A framework with various auxiliary acceptors on optoelectronic and charge transfer properties for efficient dyes in DSSCs: a DFT/TD-DFT study10.1007/s10825-022-01851-7 ↗
97. Theoretical design of new carbazole based organic dyes for DSSCs applications. A DFT/TD-DFT insight10.1016/j.jphotochem.2022.113902 ↗
98. Highly efficient hole transporting pyrimidine-based dyes for photovoltaic applications: a DFT/TD-DFT study10.1016/j.jpcs.2024.112272 ↗
99. Effects of several auxiliary acceptors and anchoring groups on charge transfer and photophysical properties of D-A-π-A type DSSCs: a DFT study10.1007/s10895-024-03685-x ↗
100. Computational analysis on D–π–a based perylene organic efficient sensitizer in dye-sensitized solar cells10.1007/s11082-020-02273-0 ↗