Duan, Y. B., Li, T., Xiao, X. M., Wu, J., Li, S. K., Wang, J. X., & Zhou, M. G. (2018). Pharmacological characteristics of the novel fungicide pyrisoxazole against sclerotinia sclerotiorum. Pestic Biochem Phys, 149, 61–66.

Article  CAS  Google Scholar 

Shi, X. J., Ren, L., Song, Y. Q., Han, J. C., Liu, H. P., & Zhang, Y. J. (2015). Sensitivity of alternaria Solani to boscalid and control of boscalid resistance with commonly-used fungicides in Shanxi, China. Australas. Plant Path, 44(3), 327–334.

CAS  Google Scholar 

Zhao, J. J., Bi, Q. Y., Wu, J., Lu, F., Han, X. Y., & Wang, W. Q. (2019). Occurrence and management of fungicide resistance in botrytis cinerea on tomato from greenhouses in Hebei. China J Phytopathol, 167, 413–421.

Article  CAS  Google Scholar 

Chen, F. P., Han, P., Liu, P. F., Si, N. G., Liu, J. L., & Liu, X. L. (2014). Activity of the novel fungicide SYP-Z048 against plant pathogens. Sci Rep-UK, 4, 6473.

Article  CAS  Google Scholar 

Gao, Y. Y., Li, X. X., He, L. F., Li, B. X., Mu, W., & Liu, F. (2020). Effect of pyrisoxazole on Colletotrichum scovillei infection and anthracnose on Chili. Plant Disease, 104, 551–559.

Article  CAS  PubMed  Google Scholar 

Sanseverino, I., Scaccabarozzi, D., Cuesta Sanz, M., Teixeira, M., Sabino, R., Prigitano, A., Porcel-Rodríguez, E., Marinov, D., Gómez, L., Lahm, A., Romanò, L., & Lettieri, T. (2025). Activity of Azole and non-azole substances against Aspergillus fumigatus in clinical and environmental samples to address antimicrobial resistance. International Journal of Molecular Sciences, 26(3), 1033.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Fisher, M. C., Alastruey-Aristizabal, A., Berman, J., Bicanic, T., Bignell, E. M., Bowyer, P., Bromley, M., Brüggemann, R., Garber, G., Cornely, O. A., Gurr, S. J., Harrison, T. S., Kuijper, E., Rhodes, J., Sheppard, D. C., Warris, A., White, P. L., Xu, J. P., Zwaan, B., & Verweij, P. E. (2022). Tackling the emerging threat of antifungal resistance to human health. Nature Reviews Microbiology, 20(9), 557–571.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Pan, X. L., Dong, F. S., Liu, N., Xu, J., Liu, X. G., Wu, X. H., & Zheng, Y. Q. (2021). Development of RS-pyrisoxazole for reduction of pesticide inputs: A new insight from systemic evaluation of pyrisoxazole at the stereoisomeric level. Journal of Hazardous Materials, 407, 124359.

Article  CAS  PubMed  Google Scholar 

Jiao, B., Zhu, Y., Xu, J., Dong, F. S., Wu, X. H., Liu, X. G., & Zheng, Y. Q. (2022). Identification and ecotoxicity prediction of pyrisoxazole transformation products formed in soil and water using an effective HRMS workflow. Journal of Hazardous Materials, 424, 127223.

Article  CAS  PubMed  Google Scholar 

Pan, X. L., Dong, F. S., Xu, J., Liu, X. G., Chen, Z. L., & Zheng, Y. Q. (2016). Stereoselective analysis of novel chiral fungicide pyrisoxazole in cucumber, tomato and soil under different application methods with supercritical fluid chromatography/tandem mass spectrometry. Journal of Hazardous Materials, 311, 115–124.

Article  CAS  PubMed  Google Scholar 

Qi, P. P., Yuan, Y. W., Wang, Z. W., Wang, X. Y., Xu, H., Zhang, H., Wang, Q., & Wang, X. Q. (2016). Use of liquid chromatography-quadrupole time-of-flight mass spectrometry for enantioselective separation and determination of pyrisoxazole in vegetables, strawberry and soil. Journal of Chromatography A, 1449, 62–70.

Article  CAS  PubMed  Google Scholar 

Zhu, H., Huang, C. T., & Ji, M. S. (2016). Baseline sensitivity and control efficacy of pyrisoxazole against botrytis cinerea. European Journal of Plant Pathology, 146(2), 315–323.

Article  CAS  Google Scholar 

Liu, P. F., Xu, Y. J., Li, J. Q., Liu, J. L., Cao, Y. S., & Liu, X. L. (2012). Photodegradation of the Isoxazolidine fungicide SYP-Z048 in aqueous solution: Kinetics and photoproducts. Journal of Agriculture and Food Chemistry, 60(47), 11657–11663.

Article  CAS  Google Scholar 

Wang, S., Wang, Z., Hao, C., & Peijnenburg, W. J. G. M. (2019). A DFT/TDDFT study on the mechanisms of direct and indirect photodegradation of tetrabromobisphenol A in water. Chemosphere 220, 40–46.

Ge, L. K., Zhang, P., Halsall, C., Li, Y. Y., Chen, C. E., Li, J., Sun, H. L., & Yao, Z. (2019). The importance of reactive oxygen species on the aqueous phototransformation of sulfonamide antibiotics: kinetics, pathways, and comparisons with direct photolysis. Water Research, 149, 243–250.

Article  CAS  PubMed  Google Scholar 

Lu, Y., Shen, Y. F., & Wang, S. (2024). Direct and indirect photodegradation of Daidzein in different dissociated forms in water: Theoretical analysis based on DFT/TDDFT. Water Air & Soil Pollu, 235(1), 62.

Article  CAS  Google Scholar 

Shen, Y. F., Wang, S. W., Wang, S., & Hao, C. (2022). Elucidating photolysis mechanisms of ketamine by quantum chemical calculations. Computational and Theoretical Chemistry, 1216, 113845.

Article  CAS  Google Scholar 

Shen, Y. F., Wang, S., Lu, Y., Chen, K., Luo, L., & Hao, C. (2023). Computational study of photodegradation process and conversion products of the antidepressant Citalopram in water. Molecules, 28(12), 4620.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Ahmed, M., Kumar, M., Malhotra, S. S., Alsubaie, A. S., Gupta, M. K., & Ansari, A. (2025). Electronic structures, bonding aspects and photophysical properties of N-heterocyclic carbene manganese complexes: DFT and TDDFT exploration. J Mol Graph Modell. 139, 109083.

Hanasaki, K., & Luber, S. (2025). Development of Real-Time TDDFT program with k-Point sampling and DFT + U in a Gaussian and plane waves framework. Journal of Chemical Theory and Computation, 21(4), 1879–1891.

Article  CAS  PubMed  PubMed Central  Google Scholar 

Qi, Z., Liu, H. K., & Zheng, S. H. (2025). Impact of terminal halogen and CN substitutions on photoelectric properties of asymmetric Y6-Based NFA with terminal groups in different orientations: A DFT/TDDFT study. Journal of Physical Chemistry A, 129(20), 4488–4495.

Article  CAS  PubMed  Google Scholar 

Shen, Y. F., Wang, S., Lu, Y., & Hao, C. (2022). Investigations on photochemical behavior of antidepressant Sertraline in water by DFT/TDDFT. J Environ Chem Eng, 10(6), 108657.

Article  CAS  Google Scholar 

Wang, S., Wang, Z., Hao, C., & Peijnenburg, W. J. G. M. (2018). DFT/TDDFT insights into effects of dissociation and metal complexation on photochemical behavior of Enrofloxacin in water. Environ Sci Pollut R, 25(30), 30609–30616.

Article  CAS  Google Scholar 

Cang, T., Diao, Z. Y., Di, S. S., Liu, Z. Z., Wang, Z. W., Zhao, H. Y., Xu, H., Zhang, C. H., Qi, P. P., & Wang, X. Q. (2022). Stereoselective bioaccumulation and dissipation of pyrisoxazole in earthworm-soil microcosm. Science of the Total Environment, 852, 158472.

Article  CAS  PubMed  Google Scholar 

Yang, X. W., Qi, P. P., Wang, X. Y., Wang, Z. W., Sun, Y. H., Wang, L. D., Xu, X. H., Xu, H., Wang, Q., Wang, X. Q., & Zhao, C. S. (2017). Stereo-selective analysis and degradation of pyrisoxazole in cabbage, Pakchoi and pepper by liquid chromatography tandem mass spectrometry. Journal of Agriculture and Food Chemistry, 65, 8295–8301.

Article  CAS  Google Scholar 

Li, Z. L., Cong, Y. B., Ma, X. H., Wei, Z. Y., Cheng, C. S., Shi, F. N., & Li, S. X. (2020). Absolute configuration of four chiral isomers of pyrisoxazole and their bioactivity. Pest Management Science, 76(11), 3780–3784.

Article  CAS  PubMed  Google Scholar 

Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Petersson, G. A., Nakatsuji, H., Li, X., Caricato, M., Marenich, A. V., Bloino, J., Janesko, B. G., Gomperts, R., Mennucci, B., Hratchian, H. P., Ortiz, J. V., Izmaylov, A. F., Sonnenberg, J. L., Williams, D. F., Lipparini, F., Egidi, F., Goings, J., Peng, B., Petrone, A., Henderson, T., Ranasinghe, D., Zakrzewski, V. G., Gao, J., Rega, N., Zheng, G., Liang, W., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Throssell, K., Peralta, M. Jr., Ogliaro, J. E., Bearpark, F., Heyd, M. J., Brothers, J. J., Kudin, E. N., Staroverov, K. N., Keith, V. N., Kobayashi, T. A., Normand, R., Raghavachari, J., Rendell, K., Burant, A. P., Iyengar, J. C., Tomasi, S. S., Cossi, J., Millam, M., Klene, J. M., Adamo, M., Cammi, C., Ochterski, R., Martin, J. W., & Morokuma, R. L. (2016). K., Farkas, O., Foresman, J.B., & Fox, D.J. Gaussian 16 Rev. A.03. Wallingford, CT.

Zhao, Y., & Truhlar, D. G. (2008). The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06- class functionals and 12 other functionals. Theoretical Chemistry Accounts, 120, 215–241.

Article  CAS  Google Scholar 

Tošović, J., & Marković, S. (2019). Antioxidative activity of chlorogenic acid relative to trolox in aqueous solution–DFT study. Food Chemistry, 278, 469–475.

Article  PubMed  Google Scholar 

Milenković, D. A., Dimić, D. S., Avdović, E. H., Amić, A. D., Marković, J. M. D., & Marković, Z. S. (2020). Advanced oxidation process of coumarins by hydroxyl radical: Towards the new mechanism leading to less toxic products. Chemical Engineering Journal, 395, 124971.

Article  Google Scholar 

Fukui, K. (1981). The path of chemical reactions-the IRC approach. Accounts of Chemical Research, 14, 363–368.

Article  CAS  Google Scholar 

Mennucci, B. (2012). Polarizable continuum model. Wires. Comput Mol Sci, 2(3), 386–404.

Article  CAS  Google Scholar 

Tomasi, J., Cammi, R., & Mennucci, B. (1999). Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM). Int J Quan Chem, 75(4-5), 783–803.

Article  CAS  Google Scholar