{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,15]],"date-time":"2026-06-15T11:37:02Z","timestamp":1781523422662,"version":"3.54.1"},"reference-count":75,"publisher":"Springer Science and Business Media LLC","issue":"4","license":[{"start":{"date-parts":[[2026,3,30]],"date-time":"2026-03-30T00:00:00Z","timestamp":1774828800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,3,30]],"date-time":"2026-03-30T00:00:00Z","timestamp":1774828800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2026,4]]},"DOI":"10.1007\/s00894-026-06693-9","type":"journal-article","created":{"date-parts":[[2026,3,30]],"date-time":"2026-03-30T04:44:42Z","timestamp":1774845882000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Quantum modeling of Stokes-Induced Stark Fields in quercetin\u2013ZnO nanohybrids for bias-free bioelectric repair of chronic diabetic foot ulcers"],"prefix":"10.1007","volume":"32","author":[{"given":"Moses","family":"Udoisoh","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ediomo M.","family":"Ekanem","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Williams Obinna","family":"Obiya","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chisimdindu Goodness","family":"Ofoezie","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hannah","family":"Yahaya","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lucky","family":"Endas","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nathaniel","family":"Okpara","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,3,30]]},"reference":[{"key":"6693_CR1","doi-asserted-by":"publisher","first-page":"16","DOI":"10.1186\/s13047-020-00383-2","volume":"13","author":"DG Armstrong","year":"2020","unstructured":"Armstrong DG, Swerdlow MA, Armstrong AA, Conte MS, Padula WV, Bus SA (2020) Five-year mortality and direct costs of care for people with diabetic foot complications are comparable to cancer. J Foot Ankle Res 13:16. https:\/\/doi.org\/10.1186\/s13047-020-00383-2","journal-title":"J Foot Ankle Res"},{"key":"6693_CR2","doi-asserted-by":"publisher","first-page":"2367","DOI":"10.1056\/NEJMra1615439","volume":"376","author":"DG Armstrong","year":"2017","unstructured":"Armstrong DG, Boulton AJM, Bus SA (2017) Diabetic foot ulcers and their recurrence. N Engl J Med 376:2367\u20132375. https:\/\/doi.org\/10.1056\/NEJMra1615439","journal-title":"N Engl J Med"},{"key":"6693_CR3","doi-asserted-by":"publisher","first-page":"2197","DOI":"10.1016\/j.jvs.2020.07.086","volume":"72","author":"K Yammine","year":"2020","unstructured":"Yammine K, Hayek F, Assi C (2020) A meta-analysis of mortality after minor amputation among patients with diabetes and\/or peripheral vascular disease. J Vasc Surg 72:2197\u20132207. https:\/\/doi.org\/10.1016\/j.jvs.2020.07.086","journal-title":"J Vasc Surg"},{"key":"6693_CR4","doi-asserted-by":"publisher","first-page":"29","DOI":"10.1177\/2042018817744513","volume":"9","author":"A Raghav","year":"2018","unstructured":"Raghav A, Khan ZA, Labala RK, Ahmad J, Noor S, Mishra BK (2018) Financial burden of diabetic foot ulcers to world: a progressive topic to discuss always. Ther Adv Endocrinol Metab 9:29\u201331. https:\/\/doi.org\/10.1177\/2042018817744513","journal-title":"Ther Adv Endocrinol Metab"},{"key":"6693_CR5","doi-asserted-by":"publisher","first-page":"62","DOI":"10.1001\/jama.2023.10578","volume":"330","author":"DG Armstrong","year":"2023","unstructured":"Armstrong DG, Tan TW, Boulton AJM, Bus SA (2023) Diabetic foot ulcers: a review. JAMA 330:62\u201375. https:\/\/doi.org\/10.1001\/jama.2023.10578","journal-title":"JAMA"},{"key":"6693_CR6","doi-asserted-by":"publisher","DOI":"10.1016\/j.foot.2022.101909","volume":"52","author":"A Jodheea-Jutton","year":"2022","unstructured":"Jodheea-Jutton A, Hindocha S, Bhaw-Luximon A (2022) Health economics of diabetic foot ulcer and recent trends to accelerate treatment. Foot 52:101909. https:\/\/doi.org\/10.1016\/j.foot.2022.101909","journal-title":"Foot"},{"key":"6693_CR7","doi-asserted-by":"publisher","first-page":"11711","DOI":"10.3892\/etm.2022.11711","volume":"25","author":"D T\u0103n\u0103sescu","year":"2022","unstructured":"T\u0103n\u0103sescu D, Sab\u0103u D, Moisin A, Gherman C, Fleac\u0103 R, Bacil\u0103 C, T\u0103n\u0103sescu C (2022) Risk assessment of amputation in patients with diabetic foot. Exp Ther Med 25:11711. https:\/\/doi.org\/10.3892\/etm.2022.11711","journal-title":"Exp Ther Med"},{"key":"6693_CR8","doi-asserted-by":"publisher","first-page":"645","DOI":"10.1111\/j.1524-475X.2011.00723.x","volume":"19","author":"R Nuccitelli","year":"2011","unstructured":"Nuccitelli R, Nuccitelli P, Li C, Narsing S, Pariser DM, Lui K (2011) The electric field near human skin wounds declines with age and provides a noninvasive indicator of wound healing. Wound Repair Regen 19:645\u2013655. https:\/\/doi.org\/10.1111\/j.1524-475X.2011.00723.x","journal-title":"Wound Repair Regen"},{"key":"6693_CR9","doi-asserted-by":"publisher","unstructured":"Tai G, Reid B, Cao L, Zhao M (2009) Electrotaxis and wound healing: experimental methods to study electric fields as a directional signal for cell migration. Methods Mol Biol 77\u201397. https:\/\/doi.org\/10.1007\/978-1-60761-198-1_5","DOI":"10.1007\/978-1-60761-198-1_5"},{"key":"6693_CR10","doi-asserted-by":"publisher","first-page":"5738","DOI":"10.1021\/acs.molpharmaceut.5c00491","volume":"22","author":"AK Jain","year":"2025","unstructured":"Jain AK, Kolipaka T, Pandey G, Priyadarshinee A, Puri N, Shinde S, Srivastava S (2025) Innovative approaches to diabetic wound healing: focusing on ROS and redox signals. Mol Pharm 22:5738\u20135766. https:\/\/doi.org\/10.1021\/acs.molpharmaceut.5c00491","journal-title":"Mol Pharm"},{"key":"6693_CR11","doi-asserted-by":"publisher","DOI":"10.3390\/jfb12020040","volume":"12","author":"SB Rajendran","year":"2021","unstructured":"Rajendran SB, Challen K, Wright KL, Hardy JG (2021) Electrical stimulation to enhance wound healing. J Funct Biomater 12:40. https:\/\/doi.org\/10.3390\/jfb12020040","journal-title":"J Funct Biomater"},{"key":"6693_CR12","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0071660","volume":"8","author":"M Rouabhia","year":"2013","unstructured":"Rouabhia M, Park H, Meng S, Derbali H, Zhang Z (2013) Electrical stimulation promotes wound healing by enhancing dermal fibroblast activity and promoting myofibroblast transdifferentiation. PLoS ONE 8:e71660. https:\/\/doi.org\/10.1371\/journal.pone.0071660","journal-title":"PLoS ONE"},{"key":"6693_CR13","doi-asserted-by":"publisher","DOI":"10.1098\/rsob.200223","volume":"10","author":"HN Wilkinson","year":"2020","unstructured":"Wilkinson HN, Hardman MJ (2020) Wound healing: cellular mechanisms and pathological outcomes. Open Biol 10:200223. https:\/\/doi.org\/10.1098\/rsob.200223","journal-title":"Open Biol"},{"key":"6693_CR14","doi-asserted-by":"publisher","DOI":"10.1126\/scitranslmed.3009337","volume":"6","author":"SA Eming","year":"2014","unstructured":"Eming SA, Martin P, Tomic-Canic M (2014) Wound repair and regeneration: mechanisms, signaling, and translation. Sci Transl Med 6:265sr6. https:\/\/doi.org\/10.1126\/scitranslmed.3009337","journal-title":"Sci Transl Med"},{"key":"6693_CR15","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1111\/j.1524-475X.2008.00436.x","volume":"17","author":"CK Sen","year":"2009","unstructured":"Sen CK (2009) Wound healing essentials: let there be oxygen. Wound Repair Regen 17:1\u201318. https:\/\/doi.org\/10.1111\/j.1524-475X.2008.00436.x","journal-title":"Wound Repair Regen"},{"key":"6693_CR16","doi-asserted-by":"publisher","first-page":"118914","DOI":"10.1016\/j.jlumin.2022.118914","volume":"248","author":"F Ji","year":"2022","unstructured":"Ji F, Wu Z, Wang M, Guo Y, Wang C, Wang S, Zhao G (2022) New insights into the excited state intramolecular proton transfer competition mechanism of kaempferol and quercetin in solution. J Lumin 248:118914. https:\/\/doi.org\/10.1016\/j.jlumin.2022.118914","journal-title":"J Lumin"},{"key":"6693_CR17","doi-asserted-by":"publisher","first-page":"32152","DOI":"10.1038\/srep32152","volume":"6","author":"Y Yang","year":"2016","unstructured":"Yang Y, Zhao J, Li Y (2016) Theoretical study of the ESIPT process for the natural product quercetin. Sci Rep 6:32152. https:\/\/doi.org\/10.1038\/srep32152","journal-title":"Sci Rep"},{"key":"6693_CR18","doi-asserted-by":"publisher","first-page":"413","DOI":"10.3390\/bios14090413","volume":"14","author":"A Deriabina","year":"2024","unstructured":"Deriabina A, Prutskij T, Ochoa HDM, Curiel ED, Rosas VP (2024) Comparative study of fluorescence emission of fisetin, luteolin and quercetin: further evidence of the ESIPT process. Biosensors 14:413. https:\/\/doi.org\/10.3390\/bios14090413","journal-title":"Biosensors"},{"key":"6693_CR19","doi-asserted-by":"publisher","first-page":"10244","DOI":"10.1021\/acs.jpcb.5b04867","volume":"119","author":"R Simkovitch","year":"2015","unstructured":"Simkovitch R, Huppert D (2015) Excited-state intramolecular proton transfer of quercetin. J Phys Chem B 119:10244\u201310251. https:\/\/doi.org\/10.1021\/acs.jpcb.5b04867","journal-title":"J Phys Chem B"},{"key":"6693_CR20","doi-asserted-by":"publisher","first-page":"e3684","DOI":"10.1002\/poc.3684","volume":"30","author":"D Yang","year":"2017","unstructured":"Yang D, Yang G, Zhao J, Zheng R, Wang Y, Lv J (2017) Theoretical assignment of excited-state intramolecular proton transfer mechanism for quercetin. J Phys Org Chem 30:e3684. https:\/\/doi.org\/10.1002\/poc.3684","journal-title":"J Phys Org Chem"},{"key":"6693_CR21","doi-asserted-by":"publisher","first-page":"113708","DOI":"10.1016\/j.biopha.2022.113708","volume":"155","author":"R Loera-Valencia","year":"2022","unstructured":"Loera-Valencia R, Neira RE, Urbina BP, Camacho A, Betancourt-Galindo R (2022) Therapeutic efficacy of ZnO nanoparticle dressings in diabetic foot ulcers. Biomed Pharmacother 155:113708. https:\/\/doi.org\/10.1016\/j.biopha.2022.113708","journal-title":"Biomed Pharmacother"},{"key":"6693_CR22","doi-asserted-by":"publisher","first-page":"51442","DOI":"10.1021\/acsomega.4c08537","volume":"9","author":"J Wang","year":"2024","unstructured":"Wang J, Zhang CN, Xu X, Sun TC, Kong LC, Ning RD (2024) In situ hydrogel formation with ZnO nanoparticles promotes diabetic wound healing. ACS Omega 9:51442\u201351452. https:\/\/doi.org\/10.1021\/acsomega.4c08537","journal-title":"ACS Omega"},{"key":"6693_CR23","doi-asserted-by":"publisher","first-page":"3084","DOI":"10.3390\/ma14113084","volume":"14","author":"SMI Rayyif","year":"2021","unstructured":"Rayyif SMI, Mohammed HB, Curu\u021biu C, B\u00eerc\u0103 AC, Grumezescu AM, Vasile B\u0218, Holban AM (2021) ZnO nanoparticle-modified dressings to inhibit wound pathogens. Materials 14:3084. https:\/\/doi.org\/10.3390\/ma14113084","journal-title":"Materials"},{"key":"6693_CR24","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics16020229","volume":"16","author":"MA Abdel Khalek","year":"2024","unstructured":"Abdel Khalek MA, Abdelhameed AM, Abdel Gaber SA (2024) Photoactive polymeric nanoparticles and nanofibers for photodynamic antimicrobial therapy in chronic wounds. Pharmaceutics 16:229. https:\/\/doi.org\/10.3390\/pharmaceutics16020229","journal-title":"Pharmaceutics"},{"key":"6693_CR25","doi-asserted-by":"publisher","first-page":"67","DOI":"10.1016\/j.mib.2016.06.008","volume":"33","author":"MR Hamblin","year":"2016","unstructured":"Hamblin MR (2016) Antimicrobial photodynamic inactivation: a bright new technique to kill resistant microbes. Curr Opin Microbiol 33:67\u201373. https:\/\/doi.org\/10.1016\/j.mib.2016.06.008","journal-title":"Curr Opin Microbiol"},{"key":"6693_CR26","doi-asserted-by":"publisher","first-page":"250","DOI":"10.3322\/caac.20114","volume":"61","author":"P Agostinis","year":"2011","unstructured":"Agostinis P, Berg K, Cengel KA, Foster TH, Girotti AW, Gollnick SO, Go\u0142\u0105b J (2011) Photodynamic therapy of cancer: an update. CA Cancer J Clin 61:250\u2013281. https:\/\/doi.org\/10.3322\/caac.20114","journal-title":"CA Cancer J Clin"},{"key":"6693_CR27","doi-asserted-by":"publisher","unstructured":"Misba L, Khan AU (2019) Photodynamic therapy against bacterial biofilms: role of reactive oxygen species. Oxid Stress Microb Dis 477\u2013488. https:\/\/doi.org\/10.1007\/978-981-13-8763-0_25","DOI":"10.1007\/978-981-13-8763-0_25"},{"key":"6693_CR28","doi-asserted-by":"publisher","first-page":"436","DOI":"10.1039\/b311900a","volume":"3","author":"MR Hamblin","year":"2004","unstructured":"Hamblin MR, Hasan T (2004) Photodynamic therapy: a new antimicrobial approach to infectious disease. Photochem Photobiol Sci 3:436\u2013450. https:\/\/doi.org\/10.1039\/b311900a","journal-title":"Photochem Photobiol Sci"},{"key":"6693_CR29","doi-asserted-by":"publisher","first-page":"970","DOI":"10.3390\/pharmaceutics15030970","volume":"15","author":"P Pino","year":"2023","unstructured":"Pino P, Bosco F, Mollea C, Onida B (2023) Antimicrobial nano-zinc oxide biocomposites for wound healing applications. Pharmaceutics 15:970. https:\/\/doi.org\/10.3390\/pharmaceutics15030970","journal-title":"Pharmaceutics"},{"key":"6693_CR30","doi-asserted-by":"publisher","first-page":"32203","DOI":"10.1021\/acsomega.0c03634","volume":"5","author":"MF Khan","year":"2020","unstructured":"Khan MF, Husain FM, Zia Q, Ahmad E, Jamal A, Alaidarous M, Ahmad I (2020) Anti-quorum sensing and antibiofilm activity of zinc oxide nanospikes. ACS Omega 5:32203\u201332215. https:\/\/doi.org\/10.1021\/acsomega.0c03634","journal-title":"ACS Omega"},{"key":"6693_CR31","doi-asserted-by":"publisher","DOI":"10.3390\/bioengineering10060711","volume":"10","author":"JP Evans","year":"2023","unstructured":"Evans JP, Sen CK (2023) Electrochemical devices in cutaneous wound healing. Bioengineering 10:711. https:\/\/doi.org\/10.3390\/bioengineering10060711","journal-title":"Bioengineering"},{"key":"6693_CR32","doi-asserted-by":"publisher","first-page":"967","DOI":"10.1007\/s40200-023-01240-2","volume":"22","author":"A Rathnayake","year":"2023","unstructured":"Rathnayake A, Saboo A, Vangaveti V, Malabu U (2023) Electromechanical therapy in diabetic foot ulcers: a systematic review and meta-analysis. J Diabetes Metab Disord 22:967\u2013984. https:\/\/doi.org\/10.1007\/s40200-023-01240-2","journal-title":"J Diabetes Metab Disord"},{"key":"6693_CR33","doi-asserted-by":"publisher","first-page":"e3644","DOI":"10.1002\/dmrr.3644","volume":"40","author":"P Chen","year":"2023","unstructured":"Chen P, Vilorio NC, Dhatariya K, Jeffcoate W, Lobmann R, McIntosh C, Game FL (2023) Guidelines on interventions to enhance healing of foot ulcers in people with diabetes: IWGDF 2023 update. Diabetes Metab Res Rev 40:e3644. https:\/\/doi.org\/10.1002\/dmrr.3644","journal-title":"Diabetes Metab Res Rev"},{"key":"6693_CR34","doi-asserted-by":"publisher","first-page":"1376","DOI":"10.3390\/electronics14071376","volume":"14","author":"AA Mutah","year":"2025","unstructured":"Mutah AA, Amitrano J, Seeley MA, Seshadri DR (2025) Wearable electroceutical devices for chronic wound healing. Electronics 14:1376. https:\/\/doi.org\/10.3390\/electronics14071376","journal-title":"Electronics"},{"key":"6693_CR35","doi-asserted-by":"publisher","DOI":"10.1007\/s12257-024-00136-z","author":"H Choi","year":"2024","unstructured":"Choi H, Raghavan S, Shin J, Kim J, Kim K (2024) Bioconjugated ZnO\u2013quercetin nanocomposite enhances selectivity and antibiofilm activity. Biotechnol Bioprocess Eng. https:\/\/doi.org\/10.1007\/s12257-024-00136-z","journal-title":"Biotechnol Bioprocess Eng"},{"key":"6693_CR36","doi-asserted-by":"publisher","first-page":"147741","DOI":"10.1016\/j.apsusc.2020.147741","volume":"536","author":"P Sathishkumar","year":"2021","unstructured":"Sathishkumar P, Li Z, Govindan R, Rajarajeswaran J, Wang C, Gu FL (2021) Zinc oxide\u2013quercetin nanocomposite as a smart nanodrug delivery system. Appl Surf Sci 536:147741. https:\/\/doi.org\/10.1016\/j.apsusc.2020.147741","journal-title":"Appl Surf Sci"},{"key":"6693_CR37","doi-asserted-by":"publisher","first-page":"395009","DOI":"10.1088\/0953-8984\/22\/39\/395009","volume":"22","author":"J Wang","year":"2010","unstructured":"Wang J, Gao F, Hallam T, Greenham NC (2010) Surface-state-induced Stark effect in ZnO nanocrystals. J Phys Condens Matter 22:395009. https:\/\/doi.org\/10.1088\/0953-8984\/22\/39\/395009","journal-title":"J Phys Condens Matter"},{"key":"6693_CR38","doi-asserted-by":"publisher","first-page":"100428","DOI":"10.1016\/j.crfs.2022.100428","volume":"6","author":"IH Lee","year":"2022","unstructured":"Lee IH, Kim SH, Kang DH (2022) Quercetin-mediated antimicrobial photodynamic treatment using blue light. Curr Res Food Sci 6:100428. https:\/\/doi.org\/10.1016\/j.crfs.2022.100428","journal-title":"Curr Res Food Sci"},{"key":"6693_CR39","doi-asserted-by":"publisher","first-page":"1269","DOI":"10.55730\/1300-0527.3433","volume":"46","author":"S Metino\u011flu \u00d6r\u00fcm","year":"2022","unstructured":"Metino\u011flu \u00d6r\u00fcm S (2022) Fluorescent quercetin-loaded polyphosphazene nanospheres: synthesis and properties. Turk J Chem 46:1269\u20131280. https:\/\/doi.org\/10.55730\/1300-0527.3433","journal-title":"Turk J Chem"},{"key":"6693_CR40","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1016\/j.matlet.2013.01.089","volume":"97","author":"D Qiu","year":"2013","unstructured":"Qiu D, Liu K, Jiao Z, Huang Q, Shi H, Li M (2013) Quercetin-sensitized TiO\u2082 film for visible-light photocatalytic inhibition. Mater Lett 97:21\u201323. https:\/\/doi.org\/10.1016\/j.matlet.2013.01.089","journal-title":"Mater Lett"},{"key":"6693_CR41","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1186\/s13568-025-01868-8","volume":"15","author":"SM Moharrer","year":"2025","unstructured":"Moharrer SM, Pourhajibagher M, Azizi A, Alaee A (2025) Anti-virulence effect of photoactivated nano-quercetin. AMB Express 15:18. https:\/\/doi.org\/10.1186\/s13568-025-01868-8","journal-title":"AMB Express"},{"key":"6693_CR42","doi-asserted-by":"publisher","first-page":"4865","DOI":"10.1021\/jp512153b","volume":"119","author":"M Gruenewald","year":"2015","unstructured":"Gruenewald M, Schirra LK, Winget P, Kozlik M, Ndione PF, Sigdel AK, Monti OLA (2015) Integer charge transfer at organic semiconductor\/conductive oxide interfaces. J Phys Chem C 119:4865\u20134873. https:\/\/doi.org\/10.1021\/jp512153b","journal-title":"J Phys Chem C"},{"key":"6693_CR43","doi-asserted-by":"publisher","first-page":"115484","DOI":"10.1016\/j.ssc.2024.115484","volume":"384","author":"MV Lebedev","year":"2024","unstructured":"Lebedev MV, Savchenko GM, Averkiev NS (2024) Dipole modification of surface electronic structure of III\u2013V semiconductors. Solid State Commun 384:115484. https:\/\/doi.org\/10.1016\/j.ssc.2024.115484","journal-title":"Solid State Commun"},{"issue":"5","key":"6693_CR44","doi-asserted-by":"publisher","first-page":"1475","DOI":"10.3390\/molecules26051475","volume":"26","author":"HC Joshi","year":"2021","unstructured":"Joshi HC, Antonov L (2021) Excited-state intramolecular proton transfer: a short introductory review. Molecules (Basel, Switzerland) 26(5):1475. https:\/\/doi.org\/10.3390\/molecules26051475","journal-title":"Molecules (Basel, Switzerland)"},{"key":"6693_CR45","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2020.137226","volume":"744","author":"D Yang","year":"2020","unstructured":"Yang D, Liu W, Kong L, Zhang Q, Liu Y (2020) Ultrafast excited state intramolecular proton transfer (ESIPT) mechanism for 2,6-bis(benzothiazolyl-2-yl)phenol: a theoretical investigation. Chem Phys Lett 744:137226. https:\/\/doi.org\/10.1016\/j.cplett.2020.137226","journal-title":"Chem Phys Lett"},{"issue":"17","key":"6693_CR46","doi-asserted-by":"publisher","DOI":"10.3390\/molecules26175140","volume":"26","author":"J Jankowska","year":"2021","unstructured":"Jankowska J, Sobolewski AL (2021) Modern theoretical approaches to modeling the excited-state intramolecular proton transfer: an overview. Molecules 26(17):5140. https:\/\/doi.org\/10.3390\/molecules26175140","journal-title":"Molecules"},{"key":"6693_CR47","doi-asserted-by":"publisher","unstructured":"Nag P, Anand N, Vennapusa SR (2021) Ultrafast nonadiabatic excited-state intramolecular proton transfer in 3-hydroxychromone: a surface hopping approach. J Chem Phys 155(9). https:\/\/doi.org\/10.1063\/5.0060934","DOI":"10.1063\/5.0060934"},{"key":"6693_CR48","doi-asserted-by":"publisher","first-page":"100110","DOI":"10.1016\/j.jpap.2022.100110","volume":"10","author":"EM Espinoza","year":"2022","unstructured":"Espinoza EM, Clark JA, Silva CP, Derr JB, Silva GTM, Billones MK, Vullev VI (2022) Charge transfer vs. proton transfer in the excited-state dynamics of biomimetic pyranoflavylium cations. J Photochem Photobiol 10:100110. https:\/\/doi.org\/10.1016\/j.jpap.2022.100110","journal-title":"J Photochem Photobiol"},{"issue":"12","key":"6693_CR49","doi-asserted-by":"publisher","first-page":"5078","DOI":"10.1039\/d5nj00544b","volume":"49","author":"KP Saranya","year":"2025","unstructured":"Saranya KP, Ismail TM, Kavya P, Vishnu V, Santhi V, Vinayakan R, Vishnu VG, Vinayakan RN, Shanthil M, Sajith PK (2025) Charge transfer state competing with excited state intramolecular proton transfer makes multiple emissions in salicylidene-2-anthrylamine. New J Chem 49(12):5078\u20135086. https:\/\/doi.org\/10.1039\/d5nj00544b","journal-title":"New J Chem"},{"key":"6693_CR50","doi-asserted-by":"publisher","unstructured":"Sze SM, Ng KK (2006) Physics of semiconductor devices, 3rd edn. Wiley-VCH. https:\/\/doi.org\/10.1002\/0470068329","DOI":"10.1002\/0470068329"},{"key":"6693_CR51","doi-asserted-by":"publisher","unstructured":"Colinge J, Colinge C (2002) Physics of semiconductor devices. Springer. https:\/\/doi.org\/10.1007\/b117561","DOI":"10.1007\/b117561"},{"key":"6693_CR52","doi-asserted-by":"publisher","first-page":"4745","DOI":"10.1016\/j.jcp.2009.03.037","volume":"228","author":"CR Anderson","year":"2009","unstructured":"Anderson CR (2009) Efficient solution of the Schr\u00f6dinger-Poisson equations in layered semiconductor devices. J Comput Phys 228:4745\u20134756. https:\/\/doi.org\/10.1016\/j.jcp.2009.03.037","journal-title":"J Comput Phys"},{"key":"6693_CR53","doi-asserted-by":"publisher","first-page":"1219","DOI":"10.3390\/nano11051219","volume":"11","author":"JA Gil-Corrales","year":"2021","unstructured":"Gil-Corrales JA, Vinasco J, Radu A, Restrepo R, Morales AL, Mora-Ramos M, Duque C (2021) Schr\u00f6dinger-Poisson study of GaAs quantum well wires. Nanomaterials 11:1219. https:\/\/doi.org\/10.3390\/nano11051219","journal-title":"Nanomaterials"},{"key":"6693_CR54","doi-asserted-by":"publisher","first-page":"605","DOI":"10.1002\/(SICI)1521-4095(199906)11:8","volume":"11","author":"H Ishii","year":"1999","unstructured":"Ishii H, Sugiyama K, Ito E, Seki K (1999) Energy level alignment at organic\/metal and organic\/organic interfaces. Adv Mater 11:605\u2013625. https:\/\/doi.org\/10.1002\/(SICI)1521-4095(199906)11:8","journal-title":"Adv Mater"},{"key":"6693_CR55","doi-asserted-by":"publisher","unstructured":"Holloway C L, Kuester E F, Mohamed M A, & Piket-May M (2009) The field of an electric dipole and the polarizability of a conducting object embedded in the interface between dielectric materials. Prog Electromagn Res B, 16:1\u201320. https:\/\/doi.org\/10.2528\/PIERB09050408","DOI":"10.2528\/PIERB09050408"},{"key":"6693_CR56","doi-asserted-by":"publisher","first-page":"e202000015","DOI":"10.1002\/smsc.202000015","volume":"1","author":"P Li","year":"2020","unstructured":"Li P, Lu Z (2020) Interface engineering in organic electronics. Small Sci 1:e202000015. https:\/\/doi.org\/10.1002\/smsc.202000015","journal-title":"Small Sci"},{"key":"6693_CR57","doi-asserted-by":"crossref","unstructured":"Jackson J D (1999) Classical electrodynamics (3rd ed) Wiley, New York, NY, USA.","DOI":"10.1119\/1.19136"},{"key":"6693_CR58","doi-asserted-by":"publisher","first-page":"2231","DOI":"10.1088\/0031-9155\/41\/11\/001","volume":"41","author":"C Gabriel","year":"1996","unstructured":"Gabriel C, Gabriel S, Corthout E (1996) Dielectric properties of biological tissues: literature survey. Phys Med Biol 41:2231\u20132249. https:\/\/doi.org\/10.1088\/0031-9155\/41\/11\/001","journal-title":"Phys Med Biol"},{"key":"6693_CR59","doi-asserted-by":"publisher","first-page":"113","DOI":"10.1146\/annurev.bb.18.060189.000553","volume":"18","author":"S McLaughlin","year":"1989","unstructured":"McLaughlin S (1989) Electrostatic properties of membranes. Annu Rev Biophys Biophys Chem 18:113\u2013136. https:\/\/doi.org\/10.1146\/annurev.bb.18.060189.000553","journal-title":"Annu Rev Biophys Biophys Chem"},{"key":"6693_CR60","doi-asserted-by":"publisher","first-page":"29249","DOI":"10.1039\/c8cp04740e","volume":"20","author":"B Huang","year":"2018","unstructured":"Huang B, Tan Z, Bohinc K, Zhang S (2018) Interaction between nanoparticles and charged phospholipid membranes. Phys Chem Chem Phys 20:29249\u201329263. https:\/\/doi.org\/10.1039\/c8cp04740e","journal-title":"Phys Chem Chem Phys"},{"issue":"12","key":"6693_CR61","doi-asserted-by":"publisher","first-page":"126501","DOI":"10.1088\/0034-4885\/72\/12\/126501","volume":"72","author":"A Janotti","year":"2009","unstructured":"Janotti A, Walle CGVd (2009) Fundamentals of zinc oxide as a semiconductor. Rep Prog Phys 72(12):126501. https:\/\/doi.org\/10.1088\/0034-4885\/72\/12\/126501","journal-title":"Rep Prog Phys"},{"key":"6693_CR62","doi-asserted-by":"publisher","unstructured":"McCluskey M D, Jokela S J (2009) Defects in ZnO. J App Phy 106(7). https:\/\/doi.org\/10.1063\/1.3216464","DOI":"10.1063\/1.3216464"},{"key":"6693_CR63","doi-asserted-by":"publisher","first-page":"899","DOI":"10.1016\/s0921-4526(01)00830-4","volume":"308-310","author":"CGVd Walle","year":"2001","unstructured":"Walle CGVd (2001) Defect analysis and engineering in ZnO. Phys B Condens Matter 308\u2013310:899\u2013903. https:\/\/doi.org\/10.1016\/s0921-4526(01)00830-4","journal-title":"Phys B Condens Matter"},{"key":"6693_CR64","doi-asserted-by":"publisher","DOI":"10.1103\/physrevlett.99.085502","author":"F Selim","year":"2007","unstructured":"Selim F, Weber M, Solodovnikov D, Lynn K (2007) Nature of native defects in ZnO. Phys Rev Lett. https:\/\/doi.org\/10.1103\/physrevlett.99.085502","journal-title":"Phys Rev Lett"},{"key":"6693_CR65","doi-asserted-by":"publisher","unstructured":"Kim Y, Park C (2009) Rich variety of defects in ZnO via an attractive interaction between O vacancies and Zn interstitials: origin ofn-type doping. Phys Rev Lett 102(8). https:\/\/doi.org\/10.1103\/physrevlett.102.086403","DOI":"10.1103\/physrevlett.102.086403"},{"key":"6693_CR66","doi-asserted-by":"publisher","DOI":"10.1103\/physrevmaterials.4.024602","author":"B Das","year":"2020","unstructured":"Das B, Aguilera I, Rau U, Kirchartz T (2020) What is a deep defect? Combining Shockley-Read-Hall statistics with multiphonon recombination theory. Phys Rev Mater. https:\/\/doi.org\/10.1103\/physrevmaterials.4.024602","journal-title":"Phys Rev Mater"},{"issue":"23","key":"6693_CR67","doi-asserted-by":"publisher","first-page":"5998","DOI":"10.1039\/d3ma00479a","volume":"4","author":"S Barthwal","year":"2023","unstructured":"Barthwal S, Singh S, Chauhan AK, Prabhu NS, Prabhudessai AG, Ramesh K (2023) A comprehensive insight into deep-level defect engineering in antimony chalcogenide solar cells. Mater Adv 4(23):5998\u20136030. https:\/\/doi.org\/10.1039\/d3ma00479a","journal-title":"Mater Adv"},{"key":"6693_CR68","doi-asserted-by":"publisher","unstructured":"Cavagnaro M, Frezza F, Laurita R, Tannino M (2014) Model for evaluating dielectric properties of human tissues. In: Proc ISMICT 2014, IEEE, pp 1\u20135. https:\/\/doi.org\/10.1109\/ISMICT.2014.6825221","DOI":"10.1109\/ISMICT.2014.6825221"},{"key":"6693_CR69","doi-asserted-by":"publisher","unstructured":"Andelman D (1995) Electrostatic properties of membranes: Poisson\u2013Boltzmann theory. Handb Biol Phys 603\u2013642. https:\/\/doi.org\/10.1016\/S1383-8121(06)80005-9","DOI":"10.1016\/S1383-8121(06)80005-9"},{"issue":"10","key":"6693_CR70","doi-asserted-by":"publisher","first-page":"1438","DOI":"10.1002\/cphc.200700177","volume":"8","author":"N Koch","year":"2007","unstructured":"Koch N (2007) Organic electronic devices and their functional interfaces. ChemPhysChem 8(10):1438\u20131455. https:\/\/doi.org\/10.1002\/cphc.200700177","journal-title":"ChemPhysChem"},{"key":"6693_CR71","doi-asserted-by":"publisher","DOI":"10.1103\/physrevb.87.155311","author":"R Schlesinger","year":"2013","unstructured":"Schlesinger R, Xu Y, Hofmann OT, Winkler S, Frisch J, Niederhausen J, Vollmer A, Blumstengel S, Henneberger F, Rinke P, Scheffler M, Koch N (2013) Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor. Phys Rev B. https:\/\/doi.org\/10.1103\/physrevb.87.155311","journal-title":"Phys Rev B"},{"key":"6693_CR72","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.5c07733","author":"S Miya","year":"2026","unstructured":"Miya S, Mallick T, Karmakar A, Pramanik A, Mondal SK, Begum NA (2026) Beyond Thioflavin-T: excited state intramolecular proton transfer-active 2-phenylbenzimidazoles for sensitive and selective detection of insulin amyloid aggregates via a unique binding mechanism. J Phys Chem B. https:\/\/doi.org\/10.1021\/acs.jpcb.5c07733","journal-title":"J Phys Chem B"},{"issue":"7\u20138","key":"6693_CR73","doi-asserted-by":"publisher","first-page":"463","DOI":"10.1007\/s10847-025-01299-9","volume":"105","author":"A Das","year":"2025","unstructured":"Das A, Pramanik A, Guchhait N (2025) Modulated photophysics and photodynamics of ESIPT active molecule 1-(1H-benzo[d]imidazol-2-yl)naphthalen-2-ol inside cucurbit[7]uril nanocavity: a spectroscopic and quantum chemical approach. J Incl Phenom Mol Recogn Chem 105(7\u20138):463\u2013473. https:\/\/doi.org\/10.1007\/s10847-025-01299-9","journal-title":"J Incl Phenom Mol Recogn Chem"},{"issue":"2","key":"6693_CR74","doi-asserted-by":"publisher","first-page":"149","DOI":"10.1089\/wound.2013.0453","volume":"3","author":"J Wu","year":"2014","unstructured":"Wu J, Lin F (2014) Recent developments in electrotaxis assays. Adv Wound Care 3(2):149\u2013155. https:\/\/doi.org\/10.1089\/wound.2013.0453","journal-title":"Adv Wound Care"},{"key":"6693_CR75","doi-asserted-by":"publisher","first-page":"11","DOI":"10.1016\/j.sajce.2025.10.001","volume":"55","author":"MR Akanda","year":"2026","unstructured":"Akanda MR, Hasan MM, Al-Amin M (2026) Green synthesis and characterization of ZnO nanoparticles using Brunfelsia americana leaf extract: isotherm, kinetics, thermodynamic insights and reusability into malachite green dye removal from aqueous solutions. S Afr J Chem Eng 55:11\u201323. https:\/\/doi.org\/10.1016\/j.sajce.2025.10.001","journal-title":"S Afr J Chem Eng"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06693-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-06693-9","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06693-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,9]],"date-time":"2026-04-09T04:50:00Z","timestamp":1775710200000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-026-06693-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,3,30]]},"references-count":75,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2026,4]]}},"alternative-id":["6693"],"URL":"https:\/\/doi.org\/10.1007\/s00894-026-06693-9","relation":{"has-preprint":[{"id-type":"doi","id":"10.21203\/rs.3.rs-8599458\/v1","asserted-by":"object"}]},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,3,30]]},"assertion":[{"value":"14 January 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"15 March 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"30 March 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":"Not applicable.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethics approval and consent to participate"}},{"value":"Not applicable.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent for publication"}},{"value":"The authors declare no competing interests.","order":4,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"112"}}