{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T05:10:42Z","timestamp":1788844242593,"version":"build-2803163510"},"reference-count":52,"publisher":"MDPI AG","issue":"17","license":[{"start":{"date-parts":[[2026,9,6]],"date-time":"2026-09-06T00:00:00Z","timestamp":1788652800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Ministry of Science, Technological Development, and Innovation","award":["451-03-33\/2026-03\/200017"],"award-info":[{"award-number":["451-03-33\/2026-03\/200017"]}]},{"award":["451-03-33\/2026-03\/200017"],"award-info":[{"award-number":["451-03-33\/2026-03\/200017"]}],"id":[{"id":"https:\/\/ror.org\/01znas443","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Project of Multilateral Scientific and Technological Cooperation in the Danube Region"},{"DOI":"10.13039\/501100016047","name":"Science Fund of the Republic of Serbia","doi-asserted-by":"crossref","award":["5354"],"award-info":[{"award-number":["5354"]}],"id":[{"id":"10.13039\/501100016047","id-type":"DOI","asserted-by":"crossref"}]},{"award":["5354"],"award-info":[{"award-number":["5354"]}],"id":[{"id":"https:\/\/ror.org\/02r531a15","id-type":"ROR","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005357","name":"Slovak Research and Development Agency","doi-asserted-by":"publisher","award":["VV-MVP-24-0039"],"award-info":[{"award-number":["VV-MVP-24-0039"]}],"id":[{"id":"10.13039\/501100005357","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005357","name":"Slovak Research and Development Agency","doi-asserted-by":"publisher","award":["APVV-23-0006"],"award-info":[{"award-number":["APVV-23-0006"]}],"id":[{"id":"10.13039\/501100005357","id-type":"DOI","asserted-by":"publisher"}]},{"award":["VV-MVP-24-0039"],"award-info":[{"award-number":["VV-MVP-24-0039"]}],"id":[{"id":"https:\/\/ror.org\/037nx0e70","id-type":"ROR","asserted-by":"publisher"}]},{"award":["APVV-23-0006"],"award-info":[{"award-number":["APVV-23-0006"]}],"id":[{"id":"https:\/\/ror.org\/037nx0e70","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Titanium dioxide (TiO2) is a widely studied semiconductor whose interfacial redox properties strongly influence its photocatalytic and biological performance. In this work, TiO2 nanomaterials were surface-functionalized with green tea waste extract (GT) and subsequently impregnated with silver to obtain redox-active nanocomposites with tunable optical and biological properties. HPLC, FTIR, diffuse reflectance spectroscopy (DRS), and density functional theory (DFT) analyses demonstrated the formation of an organic\u2013inorganic interface through adsorption of green tea-derived ligands. DFT calculations revealed complementary interfacial roles of the adsorbed constituents, with epigallocatechin gallate (EGCG) inducing interfacial charge-transfer (ICT) states that enable visible-light absorption, as reflected by the decrease in the apparent optical bandgap from ~3.48 eV for pristine TiO2 to ~1.83 eV for TiO2\/EGCG. ICP-OES analysis further quantified the Ag loading in TiO2\/GT\/Ag at 5.1 wt%. Electron paramagnetic resonance (EPR) experiments demonstrated that GT functionalization shifts the interfacial redox balance toward radical scavenging by suppressing excessive radical generation, whereas silver incorporation partially restores oxidative pathways, particularly under irradiation. These differences in interfacial redox behavior directly translate into distinct biological responses. TiO2\/GT\/Ag showed the strongest antimicrobial activity, with visible-light enhancement observed predominantly against Staphylococcus aureus, while TiO2\/GT\/Ag reduced H2O2-induced oxidative stress in non-malignant cells and promoted intracellular reactive oxygen species generation in cancer cells. These findings demonstrate that engineering the organic\u2013inorganic interface through plant-derived ligands and silver incorporation provides an effective strategy for tuning the interfacial redox properties and light-responsive biological performance of TiO2-based nanomaterials, thereby expanding their potential for antimicrobial and biomedical applications.<\/jats:p>","DOI":"10.3390\/molecules31173123","type":"journal-article","created":{"date-parts":[[2026,9,7]],"date-time":"2026-09-07T09:23:37Z","timestamp":1788773017000},"page":"3123","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Interfacial Redox Engineering of TiO2 Nanocomposites Using Green Tea-Derived Ligands and Silver"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2428-1225","authenticated-orcid":false,"given":"Valentina","family":"Nik\u0161i\u0107","sequence":"first","affiliation":[{"name":"Centre of Excellence for Photoconversion, Vin\u010da Institute of Nuclear Sciences, University of Belgrade, 11000 Belgrade, Serbia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"writing-original-draft","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"}]},{"given":"Du\u0161an","family":"Sredojevi\u0107","sequence":"additional","affiliation":[{"name":"Centre of Excellence for Photoconversion, Vin\u010da Institute of Nuclear Sciences, University of Belgrade, 11000 Belgrade, Serbia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"methodology","vocabulary":"credit"},{"role":"conceptualization","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4035-4140","authenticated-orcid":false,"given":"Miriama Mal\u010dek","family":"\u0160imunkov\u00e1","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry, Institute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, 812 37 Bratislava, Slovakia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1182-4895","authenticated-orcid":false,"given":"Andrea","family":"Pirkovi\u0107","sequence":"additional","affiliation":[{"name":"INEP Institute for Application of Nuclear Energy, University of Belgrade, 11000 Belgrade, Serbia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"investigation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4894-9907","authenticated-orcid":false,"given":"Ana","family":"Milivojevi\u0107","sequence":"additional","affiliation":[{"name":"Faculty of Technology and Metallurgy, University of Belgrade, 11000 Belgrade, Serbia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"formal-analysis","vocabulary":"credit"}]},{"given":"Vlasta","family":"Brezov\u00e1","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry, Institute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, 812 37 Bratislava, Slovakia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"methodology","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6440-6577","authenticated-orcid":false,"given":"Vesna","family":"Lazi\u0107","sequence":"additional","affiliation":[{"name":"Centre of Excellence for Photoconversion, Vin\u010da Institute of Nuclear Sciences, University of Belgrade, 11000 Belgrade, Serbia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"},{"role":"conceptualization","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,9,6]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Nik\u0161i\u0107, V., Pirkovi\u0107, A., Spremo-Potparevi\u0107, B., \u017divkovi\u0107, L., Topalovi\u0107, D., Nedeljkovi\u0107, J.M., and Lazi\u0107, V. (2025). Bioactivity Assessment of Functionalized TiO2 Powder with Dihydroquercetin. Int. J. Mol. Sci., 26.","DOI":"10.20944\/preprints202501.1600.v1"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"140688","DOI":"10.1016\/j.cplett.2023.140688","article-title":"Substituent effects on interfacial charge-transfer transitions in a TiO2-phenol complex","volume":"827","author":"Fujisawa","year":"2023","journal-title":"Chem. Phys. Lett."},{"key":"ref_3","doi-asserted-by":"crossref","unstructured":"Lazi\u0107, V., Nik\u0161i\u0107, V., and Nedeljkovi\u0107, J.M. (2025). Application of TiO2 in Photocatalytic Bacterial Inactivation: Review. Int. J. Mol. Sci., 26.","DOI":"10.3390\/ijms262110593"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"12645","DOI":"10.1021\/jp9013338","article-title":"Surface Modification of Colloidal TiO2 Nanoparticles with Bidentate Benzene Derivatives","volume":"113","year":"2009","journal-title":"J. Phys. Chem. C"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"e202500058","DOI":"10.1002\/cphc.202500058","article-title":"Exploring Novel Interfacial Charge Transfer Complexes Between TiO2 and Flavonoids: Theoretical Study","volume":"26","author":"Trpkov","year":"2025","journal-title":"ChemPhysChem"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"184","DOI":"10.1016\/j.micromeso.2015.06.028","article-title":"Visible light absorption of surface modified TiO2 powders with bidentate benzene derivatives","volume":"217","author":"Ahrenkiel","year":"2015","journal-title":"Microporous Mesoporous Mater."},{"key":"ref_7","first-page":"81","article-title":"New Hybrid Properties of TiO2 Nanoparticles Surface Modified with Catecholate Type Ligands","volume":"5","year":"2009","journal-title":"Nanoscale Res. Lett."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"18710","DOI":"10.1021\/acs.jpcc.7b06012","article-title":"Visible-to-Near-IR Wide-Range Light Harvesting by Interfacial Charge-Transfer Transitions between TiO2 and p-Aminophenol and Evidence of Direct Electron Injection to the Conduction Band of TiO2","volume":"121","author":"Fujisawa","year":"2017","journal-title":"J. Phys. Chem. C"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"3515","DOI":"10.1021\/jp9901904","article-title":"Improving Optical and Charge Separation Properties of Nanocrystalline TiO2 by Surface Modification with Vitamin C","volume":"103","author":"Rajh","year":"1999","journal-title":"J. Phys. Chem. B"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"298","DOI":"10.1016\/j.matchemphys.2016.09.056","article-title":"Fabrication of Tiron-TiO2 charge-transfer complex with excellent visible-light photocatalytic performance","volume":"184","author":"Yao","year":"2016","journal-title":"Mater. Chem. Phys."},{"key":"ref_11","doi-asserted-by":"crossref","unstructured":"Lazi\u0107, V., and Nedeljkovi\u0107, J.M. (2024). Photocatalytic Reactions over TiO2-Based Interfacial Charge Transfer Complexes. Catalysts, 14.","DOI":"10.20944\/preprints202410.0899.v1"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"139667","DOI":"10.1016\/j.chemosphere.2023.139667","article-title":"Theoretical verification on adsorptive removal of caffeine by carbon and nitrogen-based surfaces: Role of charge transfer, \u03c0 electron occupancy, and temperature","volume":"339","author":"Rajkamal","year":"2023","journal-title":"Chemosphere"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"115454","DOI":"10.1016\/j.optmat.2024.115454","article-title":"Photoinduced reactive species in interfacial charge transfer complex between TiO2 and taxifolin: DFT and EPR study","volume":"152","year":"2024","journal-title":"Opt. Mater."},{"key":"ref_14","first-page":"173","article-title":"Silver-based wound dressings: Current issues and future developments for treating bacterial infections","volume":"28","author":"Haidari","year":"2020","journal-title":"Wound Pract. Res."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"2346","DOI":"10.1088\/0957-4484\/16\/10\/059","article-title":"The bactericidal effect of silver nanoparticles","volume":"16","author":"Morones","year":"2005","journal-title":"Nanotechnology"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"109611","DOI":"10.1016\/j.matdes.2021.109611","article-title":"On the developmental toxicity of silver nanoparticles","volume":"203","author":"Zhang","year":"2021","journal-title":"Mater. Des."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"3481","DOI":"10.1021\/jp000499j","article-title":"Understanding Polymorphic Phase Transformation Behavior during Growth of Nanocrystalline Aggregates: Insights from TiO2","volume":"104","author":"Zhang","year":"2000","journal-title":"J. Phys. Chem. B"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"812","DOI":"10.1002\/anie.201201200","article-title":"Semiconductor Photocatalysis\u2014Mechanistic and Synthetic Aspects","volume":"52","author":"Kisch","year":"2013","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"408","DOI":"10.1002\/pca.1141","article-title":"Microwave-assisted water extraction of green tea polyphenols","volume":"20","author":"Nkhili","year":"2009","journal-title":"Phytochem. Anal."},{"key":"ref_20","first-page":"11","article-title":"A Comparative Study Between Green Tea (Camellia sinensis) and Common Sage (Salvia officinalis)(Chemical Composition and Active Compounds)","volume":"6","author":"Draz","year":"2021","journal-title":"Phytochem. Anal."},{"key":"ref_21","doi-asserted-by":"crossref","unstructured":"Lazi\u0107, V., and Nedeljkovi\u0107, J.M. (2019). Organic-inorganic hybrid nanomaterials: Synthesis, characterization, and application. Nanomaterials Synthesis: Design, Fabrication and Applications, Elsevier.","DOI":"10.1016\/B978-0-12-815751-0.00012-2"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"9661","DOI":"10.1021\/acs.jafc.1c01970","article-title":"Mcclements, Impact of Polyphenol Interactions with Titanium Dioxide Nanoparticles on Their Bioavailability and Antioxidant Activity","volume":"69","author":"Li","year":"2021","journal-title":"J. Agric. Food Chem."},{"key":"ref_23","doi-asserted-by":"crossref","unstructured":"Capasso, L., De Masi, L., Sirignano, C., Maresca, V., Basile, A., Nebbioso, A., Rigano, D., and Bontempo, P. (2025). Epigallocatechin Gallate (EGCG): Pharmacological Properties, Biological Activities and Therapeutic Potential. Molecules, 30.","DOI":"10.3390\/molecules30030654"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"1149","DOI":"10.3390\/molecules17021149","article-title":"Photocatalytic degradation of methyl orange over metalloporphyrins supported on TiO2 Degussa P25","volume":"17","author":"Zhou","year":"2012","journal-title":"Molecules"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0022-2860(01)00876-6","article-title":"A Comparative Study of Caffeine and Theophylline Binding to Mg(II) and Ca(II) Ions: Studied by FTIR and UV Spectroscopic Methods","volume":"608","author":"Nafisi","year":"2002","journal-title":"J. Mol. Struct."},{"key":"ref_26","first-page":"100","article-title":"Phytochemical Analysis and Antioxidant Activity of Eight Cultivars of Tea (Camellia sinensis) and Rapid Discrimination with FTIR Spectroscopy and Pattern Recognition Techniques","volume":"29","author":"Yousefbeyk","year":"2023","journal-title":"Pharm. Sci."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"787","DOI":"10.1081\/JLC-120003036","article-title":"Analysis of green tea constituents by HPLC-FTIR","volume":"25","author":"Robb","year":"2002","journal-title":"J. Liq. Chromatogr. Relat. Technol."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"17279","DOI":"10.3390\/molecules191117279","article-title":"Radical intermediates in photoinduced reactions on TiO2 (An EPR spin trapping study)","volume":"19","year":"2014","journal-title":"Molecules"},{"key":"ref_29","first-page":"165","article-title":"Sadr\u017eaj tragova metala u lekovitom bilju i njihovim ekstraktima","volume":"65","author":"Zarubica","year":"2011","journal-title":"Hem. Ind."},{"key":"ref_30","doi-asserted-by":"crossref","unstructured":"Jomov\u00e1, K., Hudecova, L., Lauro, P., Simunkova, M., Alwasel, S.H., Alhazza, I.M., and Valko, M. (2019). A switch between antioxidant and prooxidant properties of the phenolic compounds myricetin, morin, 3\u2032,4\u2032-dihydroxyflavone, taxifolin and 4-hydroxy-coumarin in the presence of copper(II) ions: A spectroscopic, absorption titration and DNA damage study. Molecules, 24.","DOI":"10.3390\/molecules24234335"},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"1893","DOI":"10.1007\/s00204-025-03997-2","article-title":"Antioxidants: A comprehensive review","volume":"99","author":"Gulcin","year":"2025","journal-title":"Arch. Toxicol."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"9942","DOI":"10.1039\/C9OB02007A","article-title":"Systematic characterisation of the structure and radical scavenging potency of Pu\u2019Er tea (Alt-text is not available for this image.) polyphenol theaflavin","volume":"17","author":"Vu","year":"2019","journal-title":"Org. Biomol. Chem."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"210","DOI":"10.1049\/mnl.2014.0014","article-title":"Antibacterial mechanisms of silica\/polydopamine\/silver nanoparticles against gram positive and gram negative bacteria","volume":"9","author":"Guo","year":"2014","journal-title":"Micro Nano Lett."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"62","DOI":"10.1016\/j.jphotochemrev.2014.01.001","article-title":"Antimicrobial and photocatalytic disinfection mechanisms in silver-modified photocatalysts under dark and light conditions","volume":"19","author":"Zhang","year":"2014","journal-title":"J. Photochem. Photobiol. C Photochem. Rev."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"76","DOI":"10.1016\/j.biotechadv.2008.09.002","article-title":"Silver nanoparticles as a new generation of antimicrobials","volume":"27","author":"Rai","year":"2009","journal-title":"Biotechnol. Adv."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"878","DOI":"10.1016\/j.jhazmat.2013.06.003","article-title":"Mechanistic antimicrobial approach of extracellularly synthesized silver nanoparticles against gram positive and gram negative bacteria","volume":"260","author":"Tamboli","year":"2013","journal-title":"J. Hazard. Mater."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"1531","DOI":"10.1007\/s11051-010-9900-y","article-title":"A review of the antibacterial effects of silver nanomaterials and potential implications for human health and the environment","volume":"12","author":"Hoek","year":"2010","journal-title":"J. Nanopart. Res."},{"key":"ref_38","first-page":"933","article-title":"Structure-antioxidant activity relationships of flavonoids and phenolic acids, Free Radic","volume":"20","author":"Miller","year":"1996","journal-title":"Biol. Med."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"174","DOI":"10.1016\/j.copbio.2011.08.007","article-title":"Polyphenols as antimicrobial agents","volume":"23","author":"Daglia","year":"2012","journal-title":"Curr. Opin. Biotechnol."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1002\/jcb.20509","article-title":"(\u2212)-Epigallocatechin-3-gallate, a polyphenolic compound from green tea, inhibits fibroblast adhesion and migration through multiple mechanisms","volume":"96","author":"Hung","year":"2005","journal-title":"J. Cell. Biochem."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"295","DOI":"10.1002\/jcb.21184","article-title":"Mouse embryonic fibroblast cells from transgenic mice overexpressing tNOX exhibit an altered growth and drug response phenotype","volume":"101","author":"Yagiz","year":"2007","journal-title":"J. Cell. Biochem."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"119659","DOI":"10.1016\/j.bbamcr.2024.119659","article-title":"EGCG-induced selective death of cancer cells through autophagy-dependent regulation of the p62-mediated antioxidant survival pathway","volume":"1871","author":"Lee","year":"2024","journal-title":"Biochim. Biophys. Acta (BBA)-Mol. Cell Res."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"665","DOI":"10.1002\/mnfr.201300427","article-title":"The role of the mitochondrial oxidative stress in the cytotoxic effects of the green tea catechin, (\u2013)-epigallocatechin-3-gallate, in oral cells","volume":"58","author":"Tao","year":"2014","journal-title":"Mol. Nutr. Food Res."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"2067","DOI":"10.2217\/nnm-2018-0036","article-title":"Involvement of Telomerase Activity Inhibition and Telomere Dysfunction in Silver Nanoparticles Anticancer Effects","volume":"13","author":"Chen","year":"2018","journal-title":"Nanomedicine"},{"key":"ref_45","unstructured":"Frisch, M.J. (2009). Gaussian 09, Revision D.01, Gaussian."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"891","DOI":"10.1016\/j.rinp.2016.11.006","article-title":"Calculations on optical properties of 3d transition metal oxide TiO2","volume":"6","author":"Samat","year":"2016","journal-title":"Results Phys."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","article-title":"A new hybrid exchange\u2013correlation functional using the Coulomb-attenuating method (CAM-B3LYP)","volume":"393","author":"Yanai","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"1223","DOI":"10.1063\/1.476673","article-title":"6-31G* basis set for atoms K through Zn","volume":"109","author":"Rassolov","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"2257","DOI":"10.1063\/1.1677527","article-title":"Self\u2014Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian\u2014Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules","volume":"56","author":"Hehre","year":"1972","journal-title":"J. Chem. Phys."},{"key":"ref_50","unstructured":"Legault, C. (CYLview, 2009). CYLview, 1.0 b."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"839","DOI":"10.1002\/jcc.20823","article-title":"Cclib: A library for package-independent computational chemistry algorithms","volume":"29","author":"Tenderholt","year":"2008","journal-title":"J. Comput. Chem."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"42","DOI":"10.1016\/j.jmr.2005.08.013","article-title":"EasySpin, a comprehensive software package for spectral simulation and analysis in EPR","volume":"178","author":"Stoll","year":"2006","journal-title":"J. Magn. Reson."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/31\/17\/3123\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T04:27:03Z","timestamp":1788841623000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/31\/17\/3123"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,6]]},"references-count":52,"journal-issue":{"issue":"17","published-online":{"date-parts":[[2026,9]]}},"alternative-id":["molecules31173123"],"URL":"https:\/\/doi.org\/10.3390\/molecules31173123","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,6]]}}}