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Here, we report a density functional theory study of 10 model systems consisting of cellulose and chitosan functionalized with ZnO and V\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>5<\/jats:sub>\n                    separately and in ternary combination at the B3LYP\/SDD level. According to frontier molecular orbital analysis, hybridization reduces the energy gap in the ternary composites from 7.106\u00a0eV for cellulose and 6.908\u00a0eV for chitosan to 3.559\u00a0eV and 3.496\u00a0eV, while the dipole moment increases from 0.536 D to 26.697 D in cellulose-ZnO-V\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>5<\/jats:sub>\n                    . Systematic changes in reactivity descriptors include increased chemical softness (0.141 to 0.281\u00a0eV\n                    <jats:sup>-1<\/jats:sup>\n                    ) and electrophilicity (0.890 to 5.418\u00a0eV). Topological research using the Quantum Theory of Atoms in Molecules (QTAIM) shows a progression from pristine polymers (73\u201376 bond critical points [BCPs]; 149\u2013155 total CPs) to complex hybrids with up to 95 BCPs and 193 total CPs. New interfacial metal\u2013oxygen (M-O) BCPs, which reach 11 in ternary complexes (3 Zn-O and 8\u00a0V-O), confirm heterojunction development. In cellulose-ZnO-V\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>5<\/jats:sub>\n                    , ring critical points rise from 9 to 22 along with new cage critical points that indicate cyclic patterns at the organic-inorganic border. Secondary hydrogen bonds and van der Waals contacts surrounding these M-O anchors are resolved by non-covalent interaction analysis. This dual covalent-non-covalent anchoring mechanism identifies the M-O interface as the crucial location for bioconjugation and surface functionalization in biomedical, sensing, and protective-coating applications and offers a quantum-chemical explanation for hybrid structural stability.\n                  <\/jats:p>","DOI":"10.1038\/s41598-026-68185-3","type":"journal-article","created":{"date-parts":[[2026,9,5]],"date-time":"2026-09-05T04:00:26Z","timestamp":1788580826000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular modeling characterization of cellulose and chitosan metal oxide hybrid interfaces"],"prefix":"10.1038","volume":"16","author":[{"given":"Taha M.","family":"Tiama","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Islam G.","family":"Ali","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmed E.","family":"Samer","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mariam F.","family":"Gabriel","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hanan","family":"Elhaes","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Medhat A.","family":"Ibrahim","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,9,5]]},"reference":[{"key":"68185_CR1","doi-asserted-by":"publisher","first-page":"3138","DOI":"10.3390\/polym15143138","volume":"15","author":"S Magalh\u00e3es","year":"2023","unstructured":"Magalh\u00e3es, S. et al. 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