{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,5]],"date-time":"2026-05-05T12:04:16Z","timestamp":1777982656510,"version":"3.51.4"},"reference-count":75,"publisher":"Springer Science and Business Media LLC","issue":"2","license":[{"start":{"date-parts":[[2026,2,1]],"date-time":"2026-02-01T00:00:00Z","timestamp":1769904000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,2,1]],"date-time":"2026-02-01T00:00:00Z","timestamp":1769904000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"funder":[{"DOI":"10.13039\/501100001665","name":"Agence Nationale de la Recherche","doi-asserted-by":"publisher","award":["ANR-24-CE92-0043"],"award-info":[{"award-number":["ANR-24-CE92-0043"]}],"id":[{"id":"10.13039\/501100001665","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci\u00f3n y Universidades","doi-asserted-by":"publisher","award":["PID2021-127199NB-I00"],"award-info":[{"award-number":["PID2021-127199NB-I00"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003359","name":"Generalitat Valenciana","doi-asserted-by":"publisher","award":["CIAICO\/2022\/121"],"award-info":[{"award-number":["CIAICO\/2022\/121"]}],"id":[{"id":"10.13039\/501100003359","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003725","name":"National Research Foundation of Korea","doi-asserted-by":"publisher","award":["RS-2020-NR049542"],"award-info":[{"award-number":["RS-2020-NR049542"]}],"id":[{"id":"10.13039\/501100003725","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Photochem Photobiol Sci"],"published-print":{"date-parts":[[2026,2]]},"DOI":"10.1007\/s43630-025-00847-z","type":"journal-article","created":{"date-parts":[[2026,2,16]],"date-time":"2026-02-16T11:58:37Z","timestamp":1771243117000},"page":"331-341","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Impact of solvation on the photoisomerization mechanism of oxindole switches with electron-donating substituents"],"prefix":"10.1007","volume":"25","author":[{"given":"Miquel","family":"Huix-Rotllant","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abdul","family":"Qadeer","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Daniel","family":"Roca-Sanju\u00e1n","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Javier","family":"Segarra-Mart\u00ed","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Cheol Ho","family":"Choi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2026,2,16]]},"reference":[{"key":"847_CR1","doi-asserted-by":"publisher","first-page":"152","DOI":"10.1038\/43646","volume":"401","author":"N Koumura","year":"1999","unstructured":"Koumura, N., Zijlstra, R. W. J., Delden, R. A., Harada, N., & Feringa, B. L. (1999). Light-driven monodirectional molecular rotor. Nature, 401, 152\u2013155. https:\/\/doi.org\/10.1038\/43646","journal-title":"Nature"},{"key":"847_CR2","doi-asserted-by":"publisher","first-page":"14964","DOI":"10.1039\/D1SC04781G","volume":"12","author":"DRS Pooler","year":"2021","unstructured":"Pooler, D. R. S., Lubbe, A. S., Crespi, S., & Feringa, B. L. (2021). Designing light-driven rotary molecular motors. Chemical Science, 12, 14964\u201314986. https:\/\/doi.org\/10.1039\/D1SC04781G","journal-title":"Chemical Science"},{"key":"847_CR3","doi-asserted-by":"publisher","unstructured":"Pacella, G. (2025). Tailoring spiropyran photoswitch for polymeric and supramolecular systems. PhD thesis, University of Groningen Press. https:\/\/doi.org\/10.33612\/diss.1381733739","DOI":"10.33612\/diss.1381733739"},{"key":"847_CR4","doi-asserted-by":"publisher","first-page":"1809","DOI":"10.1039\/C1CS15179G","volume":"41","author":"HMD Bandara","year":"2012","unstructured":"Bandara, H. M. D., & Burdette, S. C. (2012). Photoisomerization in different classes of azobenzene. Chemical Society Reviews, 41, 1809\u20131825. https:\/\/doi.org\/10.1039\/C1CS15179G","journal-title":"Chemical Society Reviews"},{"key":"847_CR5","doi-asserted-by":"publisher","first-page":"6241","DOI":"10.1039\/C2RA22363E","volume":"3","author":"C Garcia-Iriepa","year":"2013","unstructured":"Garcia-Iriepa, C., Marazzi, M., Frutos, L. M., & Sampedro, D. (2013). E\/z photochemical switches: Syntheses, properties and applications. RSC Advances, 3, 6241\u20136266. https:\/\/doi.org\/10.1039\/C2RA22363E","journal-title":"RSC Advances"},{"key":"847_CR6","doi-asserted-by":"publisher","unstructured":"Borne, K. D., Cooper, J. C., Ashfold, M. N. R., Bachmann, J., Bhattacharyya, S., Boll, R., Bonanomi, M., Bosch, M., Callegari, C., Centurion, M., Coreno, M., Curchod, B. F. E., Danailov, M. B., Demidovich, A., Di Fraia, M., Erk, B., Faccial\u00e0, D., Feifel, R., Forbes, R. J. G., \u2026 Rolles, D. (2024). Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane. Nature Chemistry, 16, 499\u2013505. https:\/\/doi.org\/10.1038\/s41557-023-01420-w","DOI":"10.1038\/s41557-023-01420-w"},{"issue":"34","key":"847_CR7","doi-asserted-by":"publisher","first-page":"13592","DOI":"10.1021\/jacs.9b06104","volume":"141","author":"P Lentes","year":"2019","unstructured":"Lentes, P., Stadler, E., R\u00f6hricht, F., Brahms, A., Gr\u00f6bner, J., S\u00f6nnichsen, F. D., Gescheidt, G., & Herges, R. (2019). Nitrogen bridged diazocines: Photochromes switching within the near-infrared region with high quantum yields in organic solvents and in water. Journal of the American Chemical Society, 141(34), 13592\u201313600. https:\/\/doi.org\/10.1021\/jacs.9b06104","journal-title":"Journal of the American Chemical Society"},{"issue":"5","key":"847_CR8","doi-asserted-by":"publisher","first-page":"4355","DOI":"10.1021\/acs.joc.1c00065","volume":"86","author":"P Lentes","year":"2021","unstructured":"Lentes, P., Fr\u00fchwirt, P., Frei\u00dfmuth, H., Moormann, W., Kruse, F., Gescheidt, G., & Herges, R. (2021). Photoswitching of diazocines in aqueous media. The Journal of Organic Chemistry, 86(5), 4355\u20134360. https:\/\/doi.org\/10.1021\/acs.joc.1c00065","journal-title":"The Journal of Organic Chemistry"},{"key":"847_CR9","doi-asserted-by":"publisher","first-page":"6674","DOI":"10.1039\/C7CC02879B","volume":"53","author":"I Aprahamian","year":"2017","unstructured":"Aprahamian, I. (2017). Hydrazone switches and things in between. Chemical Communications, 53, 6674\u20136684. https:\/\/doi.org\/10.1039\/C7CC02879B","journal-title":"Chemical Communications"},{"issue":"9","key":"847_CR10","doi-asserted-by":"publisher","first-page":"2162","DOI":"10.1016\/j.chempr.2020.08.007","volume":"6","author":"B Shao","year":"2020","unstructured":"Shao, B., & Aprahamian, I. (2020). Hydrazones as new molecular tools. Chemical, 6(9), 2162\u20132173. https:\/\/doi.org\/10.1016\/j.chempr.2020.08.007","journal-title":"Chemical"},{"key":"847_CR11","doi-asserted-by":"publisher","first-page":"13192","DOI":"10.1002\/anie.202001031","volume":"59","author":"D Villaron","year":"2020","unstructured":"Villaron, D., & Wezenberg, S. J. (2020). Stiff-stilbene photoswitches: From fundamental studies to emergent applications. Angewandte Chemie International Edition, 59, 13192\u201313202. https:\/\/doi.org\/10.1002\/anie.202001031","journal-title":"Angewandte Chemie International Edition"},{"key":"847_CR12","doi-asserted-by":"publisher","first-page":"6763","DOI":"10.1039\/D4SC00983E","volume":"15","author":"F Xu","year":"2024","unstructured":"Xu, F., Sheng, J., Stindt, C. N., Crespi, S., Danowski, W., Hilbers, M. F., Buma, W. J., & Feringa, B. L. (2024). All-visible-light-driven stiff-stilbene photoswitches. Chemical Science, 15, 6763\u20136769. https:\/\/doi.org\/10.1039\/D4SC00983E","journal-title":"Chemical Science"},{"key":"847_CR13","doi-asserted-by":"publisher","first-page":"1281","DOI":"10.1021\/cr0300993","volume":"105","author":"GS Kottas","year":"2005","unstructured":"Kottas, G. S., Clarke, L. I., Horinek, D., & Michl, J. (2005). Artificial molecular rotors. Chemical Reviews, 105, 1281\u20131376. https:\/\/doi.org\/10.1021\/cr0300993","journal-title":"Chemical Reviews"},{"key":"847_CR14","doi-asserted-by":"publisher","first-page":"890","DOI":"10.1038\/nchem.2362","volume":"7","author":"JCM Kistemaker","year":"2015","unstructured":"Kistemaker, J. C. M., \u0160tacko, P., Visser, J., & Feringa, B. L. (2015). Unidirectional rotary motion in achiral molecular motors. Nature Chemistry, 7, 890\u2013896. https:\/\/doi.org\/10.1038\/nchem.2362","journal-title":"Nature Chemistry"},{"issue":"18","key":"847_CR15","doi-asserted-by":"publisher","first-page":"7622","DOI":"10.1021\/jacs.9b03237","volume":"141","author":"D Roke","year":"2019","unstructured":"Roke, D., Sen, M., Danowski, W., Wezenberg, S. J., & Feringa, B. L. (2019). Visible-light-driven tunable molecular motors based on oxindole. Journal of the American Chemical Society, 141(18), 7622\u20137627. https:\/\/doi.org\/10.1021\/jacs.9b03237","journal-title":"Journal of the American Chemical Society"},{"key":"847_CR16","doi-asserted-by":"publisher","first-page":"2084","DOI":"10.1039\/D2QO00129B","volume":"9","author":"DRS Pooler","year":"2022","unstructured":"Pooler, D. R. S., Doellerer, D., Crespi, S., & Feringa, B. L. (2022). Controlling rotary motion of molecular motors based on oxindole. Organic Chemistry Frontiers, 9, 2084\u20132092. https:\/\/doi.org\/10.1039\/D2QO00129B","journal-title":"Organic Chemistry Frontiers"},{"issue":"55","key":"847_CR17","doi-asserted-by":"publisher","first-page":"202301634","DOI":"10.1002\/chem.202301634","volume":"29","author":"D Doellerer","year":"2023","unstructured":"Doellerer, D., Pooler, D. R. S., Guinart, A., Crespi, S., & Feringa, B. L. (2023). Highly efficient oxindole-based molecular photoswitches. Chemistry - A European Journal, 29(55), 202301634. https:\/\/doi.org\/10.1002\/chem.202301634","journal-title":"Chemistry - A European Journal"},{"key":"847_CR18","doi-asserted-by":"publisher","first-page":"12800","DOI":"10.1039\/D3CP00559C","volume":"25","author":"J Ma","year":"2023","unstructured":"Ma, J., Zhao, D., Yu, L., Jiang, C., Lan, Z., & Li, F. (2023). Simultaneously improving the efficiencies of photo- and thermal isomerization of an oxindole-based light-driven molecular rotary motor by a structural redesign. Physical Chemistry Chemical Physics, 25, 12800\u201312809. https:\/\/doi.org\/10.1039\/D3CP00559C","journal-title":"Physical Chemistry Chemical Physics"},{"key":"847_CR19","doi-asserted-by":"publisher","unstructured":"Guinart, A., Doellerer, D., Pooler, D. R. S., de Boer, J. Y., Doria, S., Bussotti, L., Di Donato, M., & Feringa, B. L. (2024). Two-photon absorption of oxindole-based push-pull molecular motors. Journal of Photochemistry and Photobiology A: Chemistry, 453, Article 115649. https:\/\/doi.org\/10.1016\/j.jphotochem.2024.115649","DOI":"10.1016\/j.jphotochem.2024.115649"},{"key":"847_CR20","doi-asserted-by":"publisher","first-page":"3839","DOI":"10.1021\/acs.jpcb.4c06856","volume":"129","author":"M Mgbukwu","year":"2025","unstructured":"Mgbukwu, M., Fu, X., Peshkov, R. Y., Doellerer, D., Buitrago, C. G., Feringa, B. L., Haacke, S., Crespi, S., & L\u00e9onard, J. (2025). Tuning the photoisomerization mechanism of oxindole switches with electron-donating substituents. The Journal of Physical Chemistry B, 129, 3839\u20133850. https:\/\/doi.org\/10.1021\/acs.jpcb.4c06856","journal-title":"The Journal of Physical Chemistry B"},{"issue":"1","key":"847_CR21","doi-asserted-by":"publisher","first-page":"313","DOI":"10.1038\/s41467-017-02668-w","volume":"9","author":"M Gueye","year":"2018","unstructured":"Gueye, M., Manathunga, M., Agathangelou, D., Orozco, Y., Paolino, M., Fusi, S., Haacke, S., Olivucci, M., & L\u00e9onard, J. (2018). Engineering the vibrational coherence of vision into a synthetic molecular device. Nature Communications, 9(1), 313. https:\/\/doi.org\/10.1038\/s41467-017-02668-w","journal-title":"Nature Communications"},{"key":"847_CR22","doi-asserted-by":"publisher","first-page":"299","DOI":"10.1039\/C9FD00062C","volume":"221","author":"M Gueye","year":"2020","unstructured":"Gueye, M., Paolino, M., Gindensperger, E., Haacke, S., Olivucci, M., & L\u00e9onard, J. (2020). Vibrational coherence and quantum yield of retinal-chromophore-inspired molecular switches. Faraday Discuss., 221, 299\u2013321. https:\/\/doi.org\/10.1039\/C9FD00062C","journal-title":"Faraday Discuss."},{"issue":"1","key":"847_CR23","doi-asserted-by":"publisher","first-page":"6433","DOI":"10.1038\/s41467-022-33695-x","volume":"13","author":"M Filatov","year":"2022","unstructured":"Filatov, M., Paolino, M., Pierron, R., Cappelli, A., Giorgi, G., L\u00e9onard, J., Huix-Rotllant, M., Ferr\u00e9, N., Yang, X., Kaliakin, D., Blanco-Gonz\u00e1lez, A., & Olivucci, M. (2022). Towards the engineering of a photon-only two-stroke rotary molecular motor. Nature Communications, 13(1), 6433. https:\/\/doi.org\/10.1038\/s41467-022-33695-x","journal-title":"Nature Communications"},{"issue":"1","key":"847_CR24","doi-asserted-by":"publisher","first-page":"6433","DOI":"10.1038\/s41467-022-35006-w","volume":"13","author":"M Filatov","year":"2022","unstructured":"Filatov, M., Paolino, M., Pierron, R., Cappelli, A., Giorgi, G., L\u00e9onard, J., Huix-Rotllant, M., Ferr\u00e9, N., Yang, X., Kaliakin, D., Blanco-Gonz\u00e1lez, A., & Olivucci, M. (2022). Author correction: Towards the engineering of a photon-only two-stroke rotary molecular motor. Nature Communications, 13(1), 6433. https:\/\/doi.org\/10.1038\/s41467-022-35006-w","journal-title":"Nature Communications"},{"key":"847_CR25","doi-asserted-by":"crossref","unstructured":"Wiedbrauk, S., & Dube, H. (2015). Hemithioindigo\u2013an emerging photoswitch. Tetrahedron Letters, 56(29), 4266\u20134274. https:\/\/doi.org\/10.1016\/j.tetlet.2015.05.022","DOI":"10.1016\/j.tetlet.2015.05.022"},{"key":"847_CR26","doi-asserted-by":"publisher","first-page":"14536","DOI":"10.1002\/anie.201708178","volume":"56","author":"LA Huber","year":"2017","unstructured":"Huber, L. A., Hoffmann, K., Thumser, S., B\u00f6cher, N., Mayer, P., & Dube, H. (2017). Direct observation of hemithioindigo-motor unidirectionality. Angewandte Chemie International Edition, 56, 14536\u201314539. https:\/\/doi.org\/10.1002\/anie.201708178","journal-title":"Angewandte Chemie International Edition"},{"key":"847_CR27","doi-asserted-by":"publisher","first-page":"5311","DOI":"10.1021\/jacs.8b02349","volume":"140","author":"R Wilcken","year":"2018","unstructured":"Wilcken, R., Schildhauer, M., Rott, F., Huber, L. A., Guentner, M., Thumser, S., Hoffmann, K., Oesterling, S., Vivie-Riedle, R., Riedle, E., & Dube, H. (2018). Complete mechanism of hemithioindigo motor rotation. Journal of the American Chemical Society, 140, 5311\u20135318. https:\/\/doi.org\/10.1021\/jacs.8b02349","journal-title":"Journal of the American Chemical Society"},{"key":"847_CR28","doi-asserted-by":"publisher","first-page":"6868","DOI":"10.1039\/C8CP00096D","volume":"20","author":"R Navratil","year":"2018","unstructured":"Navratil, R., Wiedbrauk, S., Jasik, J., Dube, H., & Roithova, J. (2018). Transforming hemithioindigo from a two-way to a one-way molecular photoswitch by isolation in the gas phase. Physical Chemistry Chemical Physics, 20, 6868\u20136876. https:\/\/doi.org\/10.1039\/C8CP00096D","journal-title":"Physical Chemistry Chemical Physics"},{"issue":"23","key":"847_CR29","doi-asserted-by":"publisher","first-page":"11316","DOI":"10.1021\/jo502206g","volume":"79","author":"S Helmy","year":"2014","unstructured":"Helmy, S., Oh, S., Leibfarth, F. A., Hawker, C. J., & Alaniz, J. (2014). Design and synthesis of donor-acceptor stenhouse adducts: A visible light photoswitch derived from furfural. The Journal of Organic Chemistry, 79(23), 11316\u201311329. https:\/\/doi.org\/10.1021\/jo502206g","journal-title":"The Journal of Organic Chemistry"},{"key":"847_CR30","doi-asserted-by":"publisher","first-page":"201","DOI":"10.1016\/S1010-6030(03)00349-6","volume":"161","author":"X Li","year":"2004","unstructured":"Li, X., Li, J., Wang, Y., Matsuura, T., & Meng, J. (2004). Synthesis of functionalized spiropyran and spirooxazine derivatives and their photochromic properties. Journal of Photochemistry and Photobiology A: Chemistry, 161, 201\u2013213. https:\/\/doi.org\/10.1016\/S1010-6030(03)00349-6","journal-title":"Journal of Photochemistry and Photobiology A: Chemistry"},{"key":"847_CR31","doi-asserted-by":"publisher","unstructured":"Maeda, S. (2002). In: Crano, J.C., Guglielmetti, R.J. (eds.) Spirooxazines, pp. 85\u2013109. Boston, MA: Springer. https:\/\/doi.org\/10.1007\/0-306-46911-1_3","DOI":"10.1007\/0-306-46911-1_3"},{"key":"847_CR32","doi-asserted-by":"publisher","first-page":"3406","DOI":"10.1039\/C9CS00203K","volume":"48","author":"L Kortekaas","year":"2019","unstructured":"Kortekaas, L., & Browne, W. R. (2019). The evolution of spiropyran: Fundamentals and progress of an extraordinarily versatile photochrome. Chemical Society Reviews, 48, 3406\u20133424. https:\/\/doi.org\/10.1039\/C9CS00203K","journal-title":"Chemical Society Reviews"},{"key":"847_CR33","doi-asserted-by":"publisher","first-page":"148","DOI":"10.1039\/C3CS60181A","volume":"43","author":"R Klajn","year":"2014","unstructured":"Klajn, R. (2014). Spiropyran-based dynamic materials. Chemical Society Reviews, 43, 148\u2013184. https:\/\/doi.org\/10.1039\/C3CS60181A","journal-title":"Chemical Society Reviews"},{"key":"847_CR34","doi-asserted-by":"publisher","first-page":"12174","DOI":"10.1021\/cr500249p","volume":"114","author":"M Irie","year":"2014","unstructured":"Irie, M., Fukaminato, T., Matsuda, K., & Kobatake, S. (2014). Photochromism of diarylethene molecules and crystals: Memories, switches, and actuators. Chemical Reviews, 114, 12174\u201312277. https:\/\/doi.org\/10.1021\/cr500249p","journal-title":"Chemical Reviews"},{"key":"847_CR35","doi-asserted-by":"publisher","first-page":"20758","DOI":"10.1021\/jacs.1c08810","volume":"143","author":"L Wimberger","year":"2021","unstructured":"Wimberger, L., Prasad, S. K. K., Peeks, M. D., Andr\u00e9asson, J., Schmidt, T. W., & Beves, J. E. (2021). Large, tunable, and reversible ph changes by merocyanine photoacids. Journal of the American Chemical Society, 143, 20758\u201320768. https:\/\/doi.org\/10.1021\/jacs.1c08810","journal-title":"Journal of the American Chemical Society"},{"key":"847_CR36","doi-asserted-by":"publisher","first-page":"13114","DOI":"10.1021\/ja506034n","volume":"136","author":"L Greb","year":"2014","unstructured":"Greb, L., & Lehn, J.-M. (2014). Light-driven molecular motors: Imines as four-step or two-step unidirectional rotors. Journal of the American Chemical Society, 136, 13114\u201313117. https:\/\/doi.org\/10.1021\/ja506034n","journal-title":"Journal of the American Chemical Society"},{"key":"847_CR37","doi-asserted-by":"publisher","first-page":"3872","DOI":"10.1039\/D3SC05841G","volume":"15","author":"J Wu","year":"2024","unstructured":"Wu, J., Kreimendahl, L., Tao, S., Anhalt, O., & Greenfield, J. L. (2024). Photoswitchable imines: Aryliminopyrazoles quantitatively convert to long-lived z-isomers with visible light. Chemical Science, 15, 3872\u20133878. https:\/\/doi.org\/10.1039\/D3SC05841G","journal-title":"Chemical Science"},{"issue":"1","key":"847_CR38","doi-asserted-by":"publisher","first-page":"327","DOI":"10.1038\/s42005-024-01821-4","volume":"7","author":"C Garcia-Iriepa","year":"2024","unstructured":"Garcia-Iriepa, C., Frutos, L. M., & Marazzi, M. (2024). A predictive screening tool to evaluate the efficiency of Z\/E photoisomerizable molecular switches. Communications Physics, 7(1), 327. https:\/\/doi.org\/10.1038\/s42005-024-01821-4","journal-title":"Communications Physics"},{"issue":"1","key":"847_CR39","doi-asserted-by":"publisher","first-page":"42","DOI":"10.1186\/s13321-025-00993-7","volume":"17","author":"S Byadi","year":"2025","unstructured":"Byadi, S., Hashim, P. K., & Sidorov, P. (2025). Predictive modeling of visible-light azo-photoswitches\u2019 properties using structural features. Journal of Cheminformatics, 17(1), 42. https:\/\/doi.org\/10.1186\/s13321-025-00993-7","journal-title":"Journal of Cheminformatics"},{"issue":"1","key":"847_CR40","doi-asserted-by":"publisher","first-page":"41145","DOI":"10.1038\/srep41145","volume":"7","author":"K Stranius","year":"2017","unstructured":"Stranius, K., & B\u00f6rjesson, K. (2017). Determining the photoisomerization quantum yield of photoswitchable molecules in solution and in the solid state. Scientific Reports, 7(1), 41145. https:\/\/doi.org\/10.1038\/srep41145","journal-title":"Scientific Reports"},{"issue":"1","key":"847_CR41","doi-asserted-by":"publisher","first-page":"219","DOI":"10.1038\/s42005-024-01716-4","volume":"7","author":"M Filatov","year":"2024","unstructured":"Filatov, M., Paolino, M., Kaliakin, D., Olivucci, M., Kraka, E., & Min, S. K. (2024). Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor. Communications Physics, 7(1), 219. https:\/\/doi.org\/10.1038\/s42005-024-01716-4","journal-title":"Communications Physics"},{"issue":"8","key":"847_CR42","doi-asserted-by":"publisher","first-page":"2886","DOI":"10.1021\/ja508941k","volume":"137","author":"C Schnedermann","year":"2015","unstructured":"Schnedermann, C., Liebel, M., & Kukura, P. (2015). Mode-specificity of vibrationally coherent internal conversion in rhodopsin during the primary visual event. Journal of the American Chemical Society, 137(8), 2886\u20132891. https:\/\/doi.org\/10.1021\/ja508941k","journal-title":"Journal of the American Chemical Society"},{"key":"847_CR43","doi-asserted-by":"publisher","first-page":"441","DOI":"10.1038\/s41557-022-00892-6","volume":"14","author":"X Yang","year":"2022","unstructured":"Yang, X., Manathunga, M., Gozem, S., L\u00e9onard, J., Andruni\u00f3w, T., & Olivucci, M. (2022). Quantum-classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiency. Nature Chemistry, 14, 441\u2013449. https:\/\/doi.org\/10.1038\/s41557-022-00892-6","journal-title":"Nature Chemistry"},{"issue":"1","key":"847_CR44","doi-asserted-by":"publisher","first-page":"3499","DOI":"10.1038\/s41467-024-47477-0","volume":"15","author":"A Blanco-Gonzalez","year":"2024","unstructured":"Blanco-Gonzalez, A., Manathunga, M., Yang, X., & Olivucci, M. (2024). Comparative quantum-classical dynamics of natural and synthetic molecular rotors show how vibrational synchronization modulates the photoisomerization quantum efficiency. Nature Communications, 15(1), 3499. https:\/\/doi.org\/10.1038\/s41467-024-47477-0","journal-title":"Nature Communications"},{"key":"847_CR45","doi-asserted-by":"publisher","unstructured":"Bonfrate, S., Ferr\u00e9, N., & Huix-Rotllant, M. (2023). An efficient electrostatic embedding QM\/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators. The Journal of Chemical Physics, 158, Article 021101. https:\/\/doi.org\/10.1063\/5.0133646","DOI":"10.1063\/5.0133646"},{"key":"847_CR46","doi-asserted-by":"publisher","first-page":"4338","DOI":"10.1021\/acs.jctc.4c00201","volume":"20","author":"S Bonfrate","year":"2024","unstructured":"Bonfrate, S., Ferr\u00e9, N., & Huix-Rotllant, M. (2024). Analytic gradients for the electrostatic embedding qm\/mm model in periodic boundary conditions using particle-mesh ewald sums and electrostatic potential fitted charge operators. Journal of Chemical Theory and Computation, 20, 4338\u20134349. https:\/\/doi.org\/10.1021\/acs.jctc.4c00201","journal-title":"Journal of Chemical Theory and Computation"},{"key":"847_CR47","doi-asserted-by":"publisher","first-page":"70107","DOI":"10.1002\/jcc.70107","volume":"46","author":"S Bonfrate","year":"2025","unstructured":"Bonfrate, S., Park, W., Trejo-Zamora, D., Ferr\u00e9, N., Choi, C. H., & Huix-Rotllant, M. (2025). Assessment of free energies from electrostatic embedding density functional tight binding-based\/molecular mechanics in periodic boundary conditions. Journal of Computational Chemistry, 46, 70107. https:\/\/doi.org\/10.1002\/jcc.70107","journal-title":"Journal of Computational Chemistry"},{"issue":"1","key":"847_CR48","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1021\/acs.jctc.7b00947","volume":"14","author":"VQ Vuong","year":"2018","unstructured":"Vuong, V. Q., Akkarapattiakal Kuriappan, J., Kubillus, M., Kranz, J. J., Mast, T., Niehaus, T. A., Irle, S., & Elstner, M. (2018). Parametrization and benchmark of long-range corrected DFTB2 for organic molecules. Journal of Chemical Theory and Computation, 14(1), 115\u2013125. https:\/\/doi.org\/10.1021\/acs.jctc.7b00947","journal-title":"Journal of Chemical Theory and Computation"},{"key":"847_CR49","doi-asserted-by":"publisher","first-page":"1657","DOI":"10.1021\/ja00214a001","volume":"110","author":"WL Jorgensen","year":"1988","unstructured":"Jorgensen, W. L., & Tirado-Rives, J. (1988). The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. Journal of the American Chemical Society, 110, 1657\u20131666. https:\/\/doi.org\/10.1021\/ja00214a001","journal-title":"Journal of the American Chemical Society"},{"key":"847_CR50","doi-asserted-by":"crossref","unstructured":"Barca, G. M. J., Bertoni, C., Carrington, L., Datta, D., Silva, N. D., Deustua, J. E., Fedorov, D. G., Gour, J. R., Gunina, A. O., Guidez, E., Harville, T., Irle, S., Ivanic, J., Kowalski, K., Leang, S. S., Li, H., Li, W., Lutz, J. J., Magoulas, I., \u2026 Gordon, M. S. (2020). Recent developments in the general atomic and molecular electronic structure system. J. Chem. Phys., 152, Article 154102.","DOI":"10.1063\/5.0005188"},{"key":"847_CR51","unstructured":"Ponder, J. W. (2021). TINKER: Software tools for molecular design, version 8.10.1. http:\/\/dasher.wustl.edu\/tinker"},{"issue":"19","key":"847_CR52","doi-asserted-by":"publisher","first-page":"6665","DOI":"10.1073\/pnas.0408037102","volume":"102","author":"WL Jorgensen","year":"2005","unstructured":"Jorgensen, W. L., & Tirado-Rives, J. (2005). Potential energy functions for atomic-level simulations of water and organic and biomolecular systems. Proceedings of the National Academy of Sciences, 102(19), 6665\u20136670. https:\/\/doi.org\/10.1073\/pnas.0408037102","journal-title":"Proceedings of the National Academy of Sciences"},{"key":"847_CR53","doi-asserted-by":"publisher","first-page":"3864","DOI":"10.1021\/acs.jpcb.7b00272","volume":"121","author":"LS Dodda","year":"2017","unstructured":"Dodda, L. S., Vilseck, J. Z., Tirado-Rives, J., & Jorgensen, W. L. (2017). 1.14*cm1a-lbcc: Localized bond-charge corrected cm1a charges for condensed-phase simulations. The Journal of Physical Chemistry B, 121, 3864\u20133870. https:\/\/doi.org\/10.1021\/acs.jpcb.7b00272","journal-title":"The Journal of Physical Chemistry B"},{"key":"847_CR54","doi-asserted-by":"publisher","first-page":"331","DOI":"10.1093\/nar\/gkx312","volume":"45","author":"LS Dodda","year":"2017","unstructured":"Dodda, L. S., Vaca, I., Tirado-Rives, J., & Jorgensen, W. L. (2017). Ligpargen web server: An automatic opls-aa parameter generator for organic ligands. Nucleic Acids Research, 45, 331\u2013336. https:\/\/doi.org\/10.1093\/nar\/gkx312","journal-title":"Nucleic Acids Research"},{"key":"847_CR55","unstructured":"Ponder, J. W. (2021). TINKER: Software tools for molecular design, version 8.9.4. http:\/\/dasher.wustl.edu\/tinker"},{"key":"847_CR56","doi-asserted-by":"publisher","first-page":"187","DOI":"10.1016\/0021-9991(77)90121-8","volume":"23","author":"GM Torrie","year":"1977","unstructured":"Torrie, G. M., & Valleau, J. P. (1977). Nonphysical sampling distributions in monte carlo free-energy estimation: Umbrella sampling. Journal of Computational Physics, 23, 187\u2013199.","journal-title":"Journal of Computational Physics"},{"key":"847_CR57","doi-asserted-by":"publisher","first-page":"932","DOI":"10.1002\/wcms.66","volume":"1","author":"J Kastner","year":"2011","unstructured":"Kastner, J. (2011). Umbrella sampling. WIREs Computational Molecular Science, 1, 932\u2013942. https:\/\/doi.org\/10.1002\/wcms.66","journal-title":"WIREs Computational Molecular Science"},{"key":"847_CR58","doi-asserted-by":"publisher","first-page":"1011","DOI":"10.1002\/jcc.540130812","volume":"13","author":"S Kumar","year":"1992","unstructured":"Kumar, S., Rosenberg, J. M., Bouzida, D., Swendsen, R. H., & Kollman, P. A. (1992). The weighted histogram analysis method for free-energy calculations on biomolecules. i. the method. Journal of computational chemistry, 13, 1011\u20131021.","journal-title":"Journal of computational chemistry"},{"key":"847_CR59","unstructured":"Grossfield, A. (2023). WHAM: the weighted histogram analysis method, version 2.0.11. accessed 2025-05-22. http:\/\/membrane.urmc.rochester.edu\/content\/wham"},{"key":"847_CR60","doi-asserted-by":"publisher","unstructured":"Li Manni, & G., Galv\u00e1n, I. F., Alavi, A., Aleotti, F., Aquilante, F., Autschbach, J., Avagliano, D., Baiardi, A., Bao, J. J., Battaglia, S., Birnoschi, L., Blanco-Gonz\u00e1lez, A., Bokarev, S. I., Broer, R., Cacciari, R., Calio, P. B., Carlson, R. K., Carvalho Couto, R., Cerd\u00e1n, L., \u2026 Filatov(Gulak), M., Gagliardi, L., Garavelli, M., Gonz\u00e1lez, L., Guan, Y., Guo, M., Hennefarth, M.R., Hermes, M.R., Hoyer, C.E., Huix-Rotllant, M., Jaiswal, V.K., Kaiser, A., Kaliakin, D.S., Khamesian, M., King, D.S., Kochetov, V., Kro\u015bnicki, M., Kumaar, A.A., Larsson, E.D., Lehtola, S., Lepetit, M.-B., Lischka, H., L\u00f3pez R\u00edos, P., Lundberg, M., Ma, D., Mai, S., Marquetand, P., Merritt, I.C.D., Montorsi, F., M\u00f6rchen, M., Nenov, A., Nguyen, V.H.A., Nishimoto, Y., Oakley, M.S., Olivucci, M., Oppel, M., Padula, D., Pandharkar, R., Phung, Q.M., Plasser, F., Raggi, G., Rebolini, E., Reiher, M., Rivalta, I., Roca-Sanju\u00e1n, D., Romig, T., Safari, A.A., S\u00e1nchez-Mansilla, A., Sand, A.M., Schapiro, I., Scott, T.R., Segarra-Mart\u00ed, J., Segatta, F., Sergentu, D.-C., Sharma, P., Shepard, R., Shu, Y., Staab, J.K., Straatsma, T.P., S\u00f8rensen, L.K., Tenorio, B.N.C., Truhlar, D.G., Ungur, L., Vacher, M., Veryazov, V., Vo\u00df, T.A., Weser, O., Wu, D., Yang, X., Yarkony, D., Zhou, C., Zobel, J.P., & Lindh, R. (2023). The openmolcas web: A community-driven approach to advancing computational chemistry. Journal of Chemical Theory and Computation, 19, 6933\u20136991. https:\/\/doi.org\/10.1021\/acs.jctc.3c00182","DOI":"10.1021\/acs.jctc.3c00182"},{"key":"847_CR61","doi-asserted-by":"publisher","unstructured":"Hehre, W. J., Ditchfield, R., & Pople, J. A. (1972). Self\u2013consistent molecular orbital methods. xii. further extensions of gaussian\u2014type basis sets for use in molecular orbital studies of organic molecules. J. Chem. Phys., 56(5), 2257\u20132261. https:\/\/doi.org\/10.1063\/1.1677527","DOI":"10.1063\/1.1677527"},{"key":"847_CR62","doi-asserted-by":"publisher","first-page":"213","DOI":"10.1007\/BF00533485","volume":"28","author":"PC Hariharan","year":"1973","unstructured":"Hariharan, P. C., & Pople, J. A. (1973). The influence of polarization functions on molecular orbital hydrogenation energies. Theoretica Chimica Acta, 28, 213\u2013222. https:\/\/doi.org\/10.1007\/BF00533485","journal-title":"Theoretica Chimica Acta"},{"issue":"10","key":"847_CR63","doi-asserted-by":"publisher","DOI":"10.1063\/1.5044202","volume":"149","author":"S Lee","year":"2018","unstructured":"Lee, S., Filatov, M., Lee, S., & Choi, C. H. (2018). Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix. Journal of Chemical Physics, 149(10), Article 104101.","journal-title":"Journal of Chemical Physics"},{"issue":"18","key":"847_CR64","doi-asserted-by":"publisher","DOI":"10.1063\/1.5086895","volume":"150","author":"S Lee","year":"2019","unstructured":"Lee, S., Kim, E. E., Nakata, H., Lee, S., & Choi, C. H. (2019). Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT). Journal of Chemical Physics, 150(18), Article 184111.","journal-title":"Journal of Chemical Physics"},{"key":"847_CR65","doi-asserted-by":"crossref","unstructured":"Lee, S., Park, W., & Choi, C. H. (2025). Expanding horizons in quantum chemical studies: The versatile power of MRSF-TDDFT. Acc. Chem. Res., 58(2), 208-217. https:\/\/doi.org\/10.1021\/acs.accounts.4c00640","DOI":"10.1021\/acs.accounts.4c00640"},{"key":"847_CR66","doi-asserted-by":"publisher","first-page":"1061","DOI":"10.1063\/1.459170","volume":"93","author":"JC Tully","year":"1990","unstructured":"Tully, J. C. (1990). Molecular dynamics with electronic transitions. The Journal of Chemical Physics, 93, 1061\u20131071. https:\/\/doi.org\/10.1063\/1.459170","journal-title":"The Journal of Chemical Physics"},{"issue":"2","key":"847_CR67","doi-asserted-by":"publisher","first-page":"882","DOI":"10.1021\/acs.jctc.8b01049","volume":"15","author":"S Lee","year":"2019","unstructured":"Lee, S., Kim, E., Lee, S., & Choi, C. H. (2019). Fast overlap evaluations for nonadiabatic molecular dynamics simulations: Applications to sf-tddft and tddft. Journal of Chemical Theory and Computation, 15(2), 882\u2013891. https:\/\/doi.org\/10.1021\/acs.jctc.8b01049","journal-title":"Journal of Chemical Theory and Computation"},{"issue":"19","key":"847_CR68","doi-asserted-by":"publisher","first-page":"4722","DOI":"10.1021\/acs.jpclett.1c00932","volume":"12","author":"S Lee","year":"2021","unstructured":"Lee, S., Horbatenko, Y., Filatov, M., & Choi, C. H. (2021). Fast and accurate computation of nonadiabatic coupling matrix elements using the truncated leibniz formula and mixed-reference spin-flip time-dependent density functional theory. The Journal of Physical Chemistry Letters, 12(19), 4722\u20134728. https:\/\/doi.org\/10.1021\/acs.jpclett.1c00932","journal-title":"The Journal of Physical Chemistry Letters"},{"key":"847_CR69","doi-asserted-by":"publisher","first-page":"147","DOI":"10.1021\/acs.jctc.2c01010","volume":"19","author":"M Huix-Rotllant","year":"2023","unstructured":"Huix-Rotllant, M., Schwinn, K., Pomogaev, V., Farmani, M., Ferr\u00e9, N., Lee, S., & Choi, C. H. (2023). Photochemistry of thymine in solution and dna revealed by an electrostatic embedding qm\/mm combined with mixed-reference spin-flip tddft. Journal of Chemical Theory and Computation, 19, 147\u2013156. https:\/\/doi.org\/10.1021\/acs.jctc.2c01010","journal-title":"Journal of Chemical Theory and Computation"},{"key":"847_CR70","unstructured":"Ponder, J. W. (2023). TINKER: Software tools for molecular design, version 8.10.6. http:\/\/dasher.wustl.edu\/tinker"},{"key":"847_CR71","doi-asserted-by":"publisher","unstructured":"Tlili, M., Abdelmoulahi, H., Trabelsi, S., Nasr, S., Gonz\u00e1lez, M. A., Cuello, G. J., Bellissent-Funel, M.-C., & Darpentigny, J. (2021). Hydrogen-bond network in liquid methanol as studied by neutron scattering, DFT calculations and molecular dynamics simulations. Journal of Molecular Structure, 1227, Article 129683. https:\/\/doi.org\/10.1016\/j.molstruc.2020.129683","DOI":"10.1016\/j.molstruc.2020.129683"},{"issue":"21","key":"847_CR72","doi-asserted-by":"publisher","first-page":"4685","DOI":"10.1021\/jp049140b","volume":"108","author":"O Weingart","year":"2004","unstructured":"Weingart, O., Migani, A., Olivucci, M., Robb, M. A., Buss, V., & Hunt, P. (2004). Probing the photochemical funnel of a retinal chromophore model via zero-point energy sampling semiclassical dynamics. The Journal of Physical Chemistry A, 108(21), 4685\u20134693. https:\/\/doi.org\/10.1021\/jp049140b","journal-title":"The Journal of Physical Chemistry A"},{"issue":"21","key":"847_CR73","doi-asserted-by":"publisher","first-page":"7671","DOI":"10.1021\/acs.jctc.3c00884","volume":"19","author":"K Komarov","year":"2023","unstructured":"Komarov, K., Park, W., Lee, S., Huix-Rotllant, M., & Choi, C. H. (2023). Doubly tuned exchange-correlation functionals for mixed-reference spin-flip time-dependent density functional theory. Journal of Chemical Theory and Computation, 19(21), 7671\u20137684. https:\/\/doi.org\/10.1021\/acs.jctc.3c00884","journal-title":"Journal of Chemical Theory and Computation"},{"issue":"46","key":"847_CR74","doi-asserted-by":"publisher","first-page":"11468","DOI":"10.1021\/acs.jpclett.4c02761","volume":"15","author":"W Park","year":"2024","unstructured":"Park, W., Oh, J., Kim, J., Lee, S., Kim, J. H., Huix-Rotllant, M., Kim, D., & Choi, C. H. (2024). Temperature controlled decay and pendulum dynamics of green fluorescent protein (gfp) chromophore. The Journal of Physical Chemistry Letters, 15(46), 11468\u201311475. https:\/\/doi.org\/10.1021\/acs.jpclett.4c02761","journal-title":"The Journal of Physical Chemistry Letters"},{"issue":"6","key":"847_CR75","doi-asserted-by":"publisher","first-page":"41","DOI":"10.1007\/s00214-025-03198-1","volume":"144","author":"M Huix-Rotllant","year":"2025","unstructured":"Huix-Rotllant, M., Park, W., Mazaherifar, M., & Choi, C. H. (2025). Assessing spin-flip time-dependent density-functional-based tight-binding for describing Z\/E photoisomerization reactions. Theoretica Chimica Acta, 144(6), 41.","journal-title":"Theoretica Chimica Acta"}],"container-title":["Photochemical &amp; Photobiological Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s43630-025-00847-z.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s43630-025-00847-z","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s43630-025-00847-z.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T13:57:31Z","timestamp":1772114251000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s43630-025-00847-z"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,2]]},"references-count":75,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2026,2]]}},"alternative-id":["847"],"URL":"https:\/\/doi.org\/10.1007\/s43630-025-00847-z","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2025-cjbf3","asserted-by":"object"}]},"ISSN":["1474-905X","1474-9092"],"issn-type":[{"value":"1474-905X","type":"print"},{"value":"1474-9092","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,2]]},"assertion":[{"value":"26 August 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"30 December 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"16 February 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no Conflict of interest.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}]}}