Predicting the UV–vis spectra of oxazine dyes

Scholarly Works

• Kostjukov, V. V. TD‐DFT analysis of the excitation of H‐dimers of cationic dyes in an aqueous solution using functionals without additional dispersion correction. International Journal of Quantum Chemistry 2024, 124. doi:10.1002/qua.27349
• Shi, Q.; Gao, L.; Li, W.; Wang, J.; Shi, Z.; Li, Y.; Chen, J.; Ji, Y.; An, T. Oligomerization Mechanism of Methylglyoxal Regulated by the Methyl Groups in Reduced Nitrogen Species: Implications for Brown Carbon Formation. Environmental science & technology 2024, 58, 1563–1576. doi:10.1021/acs.est.3c05983
• Kjær, C.; Vogt, E.; Langeland, J.; Christensen, N. F.; Lindkvist, T. T.; Kjaergaard, H. G.; Nielsen, S. B. Cryogenic fluorescence spectroscopy of oxazine ions isolated in vacuo. Physical chemistry chemical physics : PCCP 2023, 25, 32715–32722. doi:10.1039/d3cp04615j
• Takeshita, T.; Kinoshita, D. Evaluation of darrow red-organosilane composite as a photosensitizer for application in dye-sensitized zinc oxide photocatalysts: DFT and TD-DFT studies. Journal of molecular modeling 2022, 28, 407. doi:10.1007/s00894-022-05397-0
• Kostjukov, V.; Leontieva, S.; Savchenko, E.; Rybakova, K.; Voronin, D. PHOTOEXCITATION OF NILE BLUE DYE IN AQUEOUS SOLUTION: TD-DFT STUDY. Russian Journal of Biological Physics and Chemisrty 2022, 7, 209–221. doi:10.29039/rusjbpc.2022.0505
• Saraydın, D.; Işıkver, Y.; Karadağ, E. An evaluation on S-type adsorption isotherm in the model of crosslinked polyhydroxamates/oxazine dyes/water interactions. Adsorption 2022, 28, 249–260. doi:10.1007/s10450-022-00367-7
• Wei, P.; Guo, Y.; Liu, L.; Zhou, X.; Yi, T. Hypochlorous acid triggered fluorescent probes for in situ imaging of a psoriasis model. Journal of materials chemistry. B 2022, 10, 5211–5217. doi:10.1039/d2tb00765g
• Kostjukov, V. V. Photoexcitation of oxazine 4 dye in aqueous solution: TD-DFT study. Chemical Physics 2022, 553, 111399. doi:10.1016/j.chemphys.2021.111399
• Kostjukov, V. V. Photoexcitation of cresyl violet dye in aqueous solution: TD-DFT study. Theoretical Chemistry Accounts 2021, 140, 1–12. doi:10.1007/s00214-021-02853-7
• Yaroshenko, N. S.; Kostjukova, L. O.; Kostjukov, V. V. Excited states of six oxazine 1 conformers in aqueous solution: TD-DFT/DFT study. Journal of Molecular Liquids 2021, 341, 117456. doi:10.1016/j.molliq.2021.117456
• Kostjukov, V. V. Photoexcitation of brilliant cresyl blue dye in aqueous solution: TD-DFT study. Molecular Physics 2021, 120. doi:10.1080/00268976.2021.1996647
• Kostjukov, V. V. Photoexcitation of oxazine 170 dye in aqueous solution: TD-DFT study. Journal of molecular modeling 2021, 27, 1–11. doi:10.1007/s00894-021-04931-w
• Kostjukova, L. O.; Leontieva, S. V.; Kostjukov, V. V. Vibronic absorption spectrum and electronic properties of azure C in aqueous solution: TD-DFT study. Theoretical Chemistry Accounts 2021, 140, 1–8. doi:10.1007/s00214-021-02808-y
• Vo, L.; Legaard, E.; Thrasher, C.; Jaffe, A.; Berden, G.; Martens, J.; Oomens, J.; O’Brien, R. E. UV/Vis and IRMPD Spectroscopic Analysis of the Absorption Properties of Methylglyoxal Brown Carbon. ACS Earth and Space Chemistry 2021, 5, 910–919. doi:10.1021/acsearthspacechem.1c00022
• Khan, M. F. S.; Wu, J.; Cheng, C.; Akbar, M.; Liu, B.; Liu, C.; Shen, J.; Xin, Y. Insight into fluorescence properties of 14 selected toxic single-ring aromatic compounds in water: Experimental and DFT study. Frontiers of Environmental Science & Engineering 2020, 14, 1–16. doi:10.1007/s11783-020-1219-z
• Suresh, R.; Shankar, R.; Vijayakumar, S. Ab initio studies of adsorption of Haloarenes on Heme group. Journal of molecular modeling 2019, 26, 6. doi:10.1007/s00894-019-4205-2
• Megala, M.; Rajkumar, B. J. Heteroaromatic rings as linkers for quercetin-based dye-sensitized solar cell applications: a TDDFT investigation. Journal of Computational Electronics 2019, 18, 1128–1138. doi:10.1007/s10825-019-01398-0
• Kuniyil, M. J. K.; Padmanaban, R. Theoretical insights into the structural, photophysical and nonlinear optical properties of phenoxazin-3-one dyes. New Journal of Chemistry 2019, 43, 13616–13629. doi:10.1039/c9nj02690h
• Mukherjee, A.; Thorat, K. G.; Sekar, N.; Panda, S. Change in spectral properties of dyes upon immobilization on silicon surfaces: a combined theoretical and experimental study. SN Applied Sciences 2019, 1, 1–14. doi:10.1007/s42452-019-0714-y
• Chibac, A. L.; Roman, G.; Cojocaru, C.; Shova, S.; Sacarescu, G.; Simionescu, M.; Sacarescu, L. Bichromophoric pyrazoline derivative with solvent-selective photoluminescence quenching. Journal of Molecular Liquids 2019, 278, 156–163. doi:10.1016/j.molliq.2019.01.067

Explore citations to this article at