{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,19]],"date-time":"2026-09-19T04:04:33Z","timestamp":1789790673773,"version":"4.0.1"},"reference-count":107,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T00:00:00Z","timestamp":1788307200000},"content-version":"vor","delay-in-days":63,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100018693","name":"Horizon Europe","doi-asserted-by":"publisher","award":["HORIZON-CL4-2023-RESILIENCE-01-SUNRISE-GA 101137324"],"award-info":[{"award-number":["HORIZON-CL4-2023-RESILIENCE-01-SUNRISE-GA 101137324"]}],"id":[{"id":"10.13039\/100018693","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["NanoImpact"],"published-print":{"date-parts":[[2026,7]]},"DOI":"10.1016\/j.impact.2026.100644","type":"journal-article","created":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T15:21:00Z","timestamp":1788362460000},"page":"100644","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["Electronic structure governs biological fate: Multi-scale computational nanotoxicology of TiO\u2082 nanoparticles across polymorphs, morphologies, and sizes"],"prefix":"10.1016","volume":"43","author":[{"given":"Valent\u00edn","family":"Diez-Cabanes","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sergio","family":"de-la-Huerta-Sainz","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alberto","family":"Gutierrez-Vega","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sonia","family":"Martel","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Natalia","family":"Fern\u00e1ndez-Pamp\u00edn","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Carlos","family":"Rumbo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pedro A.","family":"Marcos","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alfredo","family":"Bol","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Domenico","family":"Marson","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Erik","family":"Laurini","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Santiago","family":"Aparicio","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.impact.2026.100644_bb0005","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0151365","article-title":"Shape-related toxicity of titanium dioxide nanofibres","volume":"11","author":"Allegri","year":"2016","journal-title":"PLoS One"},{"key":"10.1016\/j.impact.2026.100644_bb0010","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevLett.112.068102","article-title":"Lipid membranes as solvents for carbon nanoparticles","volume":"112","author":"Barnoud","year":"2014","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.impact.2026.100644_bb0015","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","article-title":"Density-functional exchange-energy approximation with correct asymptotic behavior","volume":"15","author":"Becke","year":"1988","journal-title":"Phys. Rev. A"},{"key":"10.1016\/j.impact.2026.100644_bb0020","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","article-title":"GROMACS: a message-passing parallel molecular dynamics implementation","volume":"91","author":"Berendsen","year":"1995","journal-title":"Comput. Phys. Commun."},{"key":"10.1016\/j.impact.2026.100644_bb0025","doi-asserted-by":"crossref","first-page":"347","DOI":"10.1093\/toxsci\/kfh019","article-title":"Pulmonary responses of mice, rats, and hamsters to subchronic inhalation of ultrafine titanium dioxide particles","volume":"77","author":"Bermudez","year":"2004","journal-title":"Toxicol. Sci."},{"key":"10.1016\/j.impact.2026.100644_bb0030","doi-asserted-by":"crossref","first-page":"18110","DOI":"10.1021\/acs.jpcc.5b02669","article-title":"Systematic optimization of a force field for classical simulations of TiO2\u2212water interfaces","volume":"119","author":"Brandt","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.impact.2026.100644_bb0035","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1023\/A:1010933404324","article-title":"Random forests","volume":"45","author":"Breiman","year":"2001","journal-title":"Mach. Learn."},{"key":"10.1016\/j.impact.2026.100644_bb0040","doi-asserted-by":"crossref","first-page":"4537","DOI":"10.3390\/molecules24244537","article-title":"Nano-(Q)SAR for cytotoxicity prediction of engineered nanomaterials","volume":"24","author":"Buglak","year":"2019","journal-title":"Molecules"},{"key":"10.1016\/j.impact.2026.100644_bb0045","series-title":"Safe and Sustainable by Design Chemicals and Materials\u2014Framework for the Definition of Criteria and Evaluation Procedure for Chemicals and Materials, JRC128591","author":"Caldeira","year":"2022"},{"key":"10.1016\/j.impact.2026.100644_bb0050","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/j.progsolidstchem.2004.08.001","article-title":"Photoinduced reactivity of titanium dioxide","volume":"32","author":"Carp","year":"2004","journal-title":"Prog. Solid State Chem."},{"key":"10.1016\/j.impact.2026.100644_bb0055","doi-asserted-by":"crossref","first-page":"2050","DOI":"10.1073\/pnas.0608582104","article-title":"Understanding the nanoparticle\u2013protein corona using methods to quantify exchange rates and affinities of proteins for nanoparticles","volume":"104","author":"Cedervall","year":"2007","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"10.1016\/j.impact.2026.100644_bb0060","series-title":"Proc. 22nd ACM SIGKDD Int. Conf. Knowl. Discovery Data Mining","first-page":"785","article-title":"XGBoost: a scalable tree boosting system","author":"Chen","year":"2016"},{"key":"10.1016\/j.impact.2026.100644_bb0065","doi-asserted-by":"crossref","first-page":"2891","DOI":"10.1021\/cr0500535","article-title":"Titanium dioxide nanomaterials: synthesis, properties, modifications, and applications","volume":"107","author":"Chen","year":"2007","journal-title":"Chem. Rev."},{"key":"10.1016\/j.impact.2026.100644_bb0070","first-page":"11204","article-title":"NanoTox: development of a parsimonious in silico model for toxicity assessment of metal-oxide nanoparticles using physicochemical features","volume":"6","author":"Choi","year":"2021","journal-title":"ACS Omega"},{"key":"10.1016\/j.impact.2026.100644_bb0075","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1016\/S0167-5729(02)00100-0","article-title":"The surface science of titanium dioxide","volume":"48","author":"Diebold","year":"2003","journal-title":"Surf. Sci. Rep."},{"key":"10.1016\/j.impact.2026.100644_bb0080","doi-asserted-by":"crossref","first-page":"11528","DOI":"10.1021\/acs.jpclett.1c03227","article-title":"Tuning the interfacial energetics in WO3\/WO3 and WO3\/TiO2 heterojunctions by nanostructure morphological engineering","volume":"2","author":"Diez-Cabanes","year":"2021","journal-title":"J. Phys. Chem. Lett."},{"key":"10.1016\/j.impact.2026.100644_bb0085","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1186\/1743-8977-7-5","article-title":"Asbestos, carbon nanotubes and the pleural mesothelium: a review of the hypothesis regarding the role of long fibre retention in the parietal pleura, inflammation and mesothelioma","volume":"7","author":"Donaldson","year":"2010","journal-title":"Part. Fibre Toxicol."},{"key":"10.1016\/j.impact.2026.100644_bb0090","series-title":"Chemicals Strategy for Sustainability\u2014Towards a Toxic-Free Environment, COM(2020) 667","author":"European Commission","year":"2020"},{"key":"10.1016\/j.impact.2026.100644_bb0095","doi-asserted-by":"crossref","DOI":"10.1016\/j.tiv.2022.105415","article-title":"Industrial-relevant TiO\u2082 types do not promote cytotoxicity in the A549 or TK6 cell lines regardless of cell specific interaction","volume":"83","author":"Evans","year":"2022","journal-title":"Toxicol. in Vitro"},{"key":"10.1016\/j.impact.2026.100644_bb0100","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1177\/0960327109105163","article-title":"Genotoxic effects of nanosized and fine TiO\u2082","volume":"28","author":"Falck","year":"2009","journal-title":"Hum. Exp. Toxicol."},{"key":"10.1016\/j.impact.2026.100644_bb0105","doi-asserted-by":"crossref","first-page":"697","DOI":"10.1016\/j.tiv.2009.02.007","article-title":"Mesoporous silica nanoparticles enhance MTT formazan exocytosis in HeLa cells and astrocytes","volume":"23","author":"Fisichella","year":"2009","journal-title":"Toxicol. in Vitro"},{"key":"10.1016\/j.impact.2026.100644_bb0110","doi-asserted-by":"crossref","first-page":"1346","DOI":"10.3390\/nano12081346","article-title":"Experimental and computational nanotoxicology\u2014complementary approaches for nanomaterial hazard assessment","volume":"12","author":"Forest","year":"2022","journal-title":"Nanomaterials"},{"key":"10.1016\/j.impact.2026.100644_bb0115","doi-asserted-by":"crossref","DOI":"10.1016\/j.addr.2022.114173","article-title":"Nano-delivery to the lung\u2014by inhalation or other routes and why nano when micro is largely sufficient?","volume":"183","author":"Forest","year":"2022","journal-title":"Adv. Drug Deliv. Rev."},{"key":"10.1016\/j.impact.2026.100644_bb0120","first-page":"896","article-title":"Influence of the physicochemical features of TiO2 nanoparticles on the formation of a protein corona and impact on cytotoxicity","volume":"35","author":"Forest","year":"2022","journal-title":"Chem. Res. Toxicol."},{"key":"10.1016\/j.impact.2026.100644_bb0125","doi-asserted-by":"crossref","first-page":"1189","DOI":"10.1214\/aos\/1013203451","article-title":"Greedy function approximation: a gradient boosting machine","volume":"29","author":"Friedman","year":"2001","journal-title":"Ann. Stat."},{"key":"10.1016\/j.impact.2026.100644_bb0130","series-title":"Gaussian 16, Revision C.01","author":"Frisch","year":"2016"},{"key":"10.1016\/j.impact.2026.100644_bb0135","first-page":"53","article-title":"Metal oxide nanoparticles: size-dependence of quantum-mechanical properties","volume":"1","author":"Gajewicz","year":"2011","journal-title":"Nanosci. Nanotechnol. Asia"},{"key":"10.1016\/j.impact.2026.100644_bb0140","article-title":"Safe and sustainable by design chemicals and materials: operationalising the concept","volume":"39","author":"Garmendia Aguirre","year":"2025","journal-title":"NanoImpact"},{"key":"10.1016\/j.impact.2026.100644_bb0145","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1016\/j.fct.2019.02.043","article-title":"Shape-engineered titanium dioxide nanoparticles (TiO\u2082-NPs): cytotoxicity and genotoxicity in bronchial epithelial cells","volume":"127","author":"Gea","year":"2019","journal-title":"Food Chem. Toxicol."},{"key":"10.1016\/j.impact.2026.100644_bb0150","doi-asserted-by":"crossref","first-page":"1907","DOI":"10.1021\/jz400679z","article-title":"Homogeneous hydrophobic\u2013hydrophilic surface patterns enhance permeation of nanoparticles through lipid membranes","volume":"4","author":"Gkeka","year":"2013","journal-title":"J. Phys. Chem. Lett."},{"key":"10.1016\/j.impact.2026.100644_bb0155","doi-asserted-by":"crossref","first-page":"19560","DOI":"10.1021\/jp055311g","article-title":"Reactivity of anatase TiO2 nanoparticles: the role of the minority (001) surface","volume":"109","author":"Gong","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.impact.2026.100644_bb0160","series-title":"MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations","author":"Gowers","year":"2026"},{"key":"10.1016\/j.impact.2026.100644_bb0165","doi-asserted-by":"crossref","DOI":"10.1038\/srep45292","article-title":"Effect of size and surface charge of gold nanoparticles on their skin permeability: a molecular dynamics study","volume":"7","author":"Gupta","year":"2017","journal-title":"Sci. Rep."},{"key":"10.1016\/j.impact.2026.100644_bb0170","doi-asserted-by":"crossref","first-page":"6318","DOI":"10.1039\/C9NR09947F","article-title":"Permeation of nanoparticles across the intestinal lipid membrane: dependence on shape and surface chemistry studied through molecular simulations","volume":"12","author":"Gupta","year":"2020","journal-title":"Nanoscale"},{"key":"10.1016\/j.impact.2026.100644_bb0175","doi-asserted-by":"crossref","first-page":"8878","DOI":"10.1021\/acs.jpcb.4c02804","article-title":"Cellular and in vivo response to industrial, food grade, and photocatalytic TiO\u2082 nanoparticles","volume":"128","author":"Heckman","year":"2024","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.impact.2026.100644_bb0180","article-title":"P-LINCS: a parallel linear constraint solver for molecular simulation","author":"Hess","year":"2026","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.impact.2026.100644_bb0185","doi-asserted-by":"crossref","DOI":"10.1016\/j.impact.2024.100523","article-title":"Next generation risk assessment approaches for advanced nanomaterials: current status and future perspectives","volume":"35","author":"Hristozov","year":"2024","journal-title":"NanoImpact"},{"key":"10.1016\/j.impact.2026.100644_bb0190","doi-asserted-by":"crossref","first-page":"8043","DOI":"10.1016\/j.biomaterials.2010.07.011","article-title":"Neurotoxicological effects and the impairment of spatial recognition memory in mice caused by exposure to TiO2 nanoparticles","volume":"31","author":"Hu","year":"2010","journal-title":"Biomaterials"},{"key":"10.1016\/j.impact.2026.100644_bb0195","doi-asserted-by":"crossref","DOI":"10.1016\/j.jhazmat.2024.136283","article-title":"Bioaccumulation mechanisms of perfluoroalkyl substances (PFASs) in aquatic environments: theoretical and experimental insights","volume":"480","author":"Hu","year":"2024","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.impact.2026.100644_bb0200","doi-asserted-by":"crossref","first-page":"2135","DOI":"10.1002\/jcc.23354","article-title":"CHARMM36 all-atom additive protein force field: validation based on comparison to NMR data","volume":"34","author":"Huang","year":"2013","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.impact.2026.100644_bb0205","series-title":"Carbon Black, Titanium Dioxide, and Talc, IARC Monographs on the Evaluation of Carcinogenic Risks to Humans","volume":"93","author":"IARC","year":"2010"},{"key":"10.1016\/j.impact.2026.100644_bb0210","series-title":"10993-5:2009, Biological Evaluation of Medical Devices \u2014 Part 5: Tests for in vitro Cytotoxicity","author":"ISO","year":"2009"},{"key":"10.1016\/j.impact.2026.100644_bb0215","doi-asserted-by":"crossref","first-page":"1332","DOI":"10.1002\/jcc.23262","article-title":"Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficients","volume":"34","author":"Jakobtorweihen","year":"2013","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.impact.2026.100644_bb0220","doi-asserted-by":"crossref","first-page":"1859","DOI":"10.1002\/jcc.20945","article-title":"CHARMM-GUI: a web-based graphical user interface for CHARMM","volume":"29","author":"Jo","year":"2008","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.impact.2026.100644_bb0225","doi-asserted-by":"crossref","first-page":"501","DOI":"10.3109\/17435390.2011.587903","article-title":"Titanium dioxide nanoparticles exhibit genotoxicity and impair DNA repair activity in A549 cells","volume":"6","author":"Jugan","year":"2012","journal-title":"Nanotoxicology"},{"key":"10.1016\/j.impact.2026.100644_bb0230","doi-asserted-by":"crossref","first-page":"2577","DOI":"10.1002\/bip.360221211","article-title":"Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features","volume":"22","author":"Kabsch","year":"1983","journal-title":"Biopolymers"},{"key":"10.1016\/j.impact.2026.100644_bb0235","doi-asserted-by":"crossref","first-page":"2224","DOI":"10.1021\/j100007a062","article-title":"Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena","volume":"99","author":"Klamt","year":"1995","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.impact.2026.100644_bb0240","doi-asserted-by":"crossref","DOI":"10.1016\/j.bbagen.2024.130743","article-title":"Synthesis of spherical and rods-like titanium oxide nanoparticles (TiO\u2082 NPs) and evaluation of their cytotoxicity towards colon cells in vitro","volume":"1869","author":"Klebowski","year":"2025","journal-title":"Biochim. Biophys. Acta Gen. Subj."},{"key":"10.1016\/j.impact.2026.100644_bb0245","doi-asserted-by":"crossref","first-page":"799","DOI":"10.1002\/ijc.11708","article-title":"Inhaled particles and lung cancer. Part A: mechanisms","volume":"109","author":"Knaapen","year":"2004","journal-title":"Int. J. Cancer"},{"key":"10.1016\/j.impact.2026.100644_bb0250","doi-asserted-by":"crossref","first-page":"5593","DOI":"10.1021\/acs.jpclett.7b02474","article-title":"Size-dependent level alignment between rutile and anatase TiO2 nanoparticles: implications for photocatalysis","volume":"8","author":"Ko","year":"2017","journal-title":"J. Phys. Chem. Lett."},{"key":"10.1016\/j.impact.2026.100644_bb0255","doi-asserted-by":"crossref","DOI":"10.1063\/1.2717168","article-title":"Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes: performances of different exchange-correlation functionals","volume":"126","author":"Labat","year":"2007","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.impact.2026.100644_bb0260","doi-asserted-by":"crossref","first-page":"1049","DOI":"10.1039\/C6NR05788H","article-title":"Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters: versus nanocrystals","volume":"9","author":"Lamiel-Garcia","year":"2017","journal-title":"Nanoscale"},{"key":"10.1016\/j.impact.2026.100644_bb0265","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevB.63.155409","article-title":"Structure and energetics of stoichiometric TiO2 anatase surfaces","volume":"63","author":"Lazzeri","year":"2001","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.impact.2026.100644_bb0270","doi-asserted-by":"crossref","first-page":"943","DOI":"10.1039\/C3AN01409F","article-title":"Association rule mining of cellular responses induced by metal and metal oxide nanoparticles","volume":"139","author":"Liu","year":"2014","journal-title":"Analyst"},{"key":"10.1016\/j.impact.2026.100644_bb0275","doi-asserted-by":"crossref","first-page":"5591","DOI":"10.1021\/acs.chemmater.7b01172","article-title":"Quantitative analysis of the morphology of {101} and {001} faceted anatase TiO2 nanocrystals and its implication on photocatalytic activity","volume":"29","author":"Liu","year":"2017","journal-title":"Chem. Mater."},{"key":"10.1016\/j.impact.2026.100644_bb0280","doi-asserted-by":"crossref","first-page":"189","DOI":"10.3390\/toxics11020189","article-title":"Prediction of molecular initiating events for adverse outcome pathways using high-throughput identification of chemical targets","volume":"11","author":"Lizano-Fallas","year":"2023","journal-title":"Toxics"},{"key":"10.1016\/j.impact.2026.100644_bb0285","doi-asserted-by":"crossref","first-page":"1015","DOI":"10.1038\/nchem.907","article-title":"Graphene oxide as a chemically tunable platform for optical applications","volume":"2","author":"Loh","year":"2010","journal-title":"Nat. Chem."},{"key":"10.1016\/j.impact.2026.100644_bb0290","doi-asserted-by":"crossref","DOI":"10.1063\/1.4922618","article-title":"Simplified TiO2 force fields for studies of its interaction with biomolecules","author":"Luan","year":"2015","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.impact.2026.100644_bb0295","series-title":"Adv. Neural Inf. Process. Syst","first-page":"4765","article-title":"A unified approach to interpreting model predictions","volume":"30","author":"Lundberg","year":"2017"},{"key":"10.1016\/j.impact.2026.100644_bb0300","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1038\/s42256-019-0138-9","article-title":"From local explanations to global understanding with explainable AI for trees","volume":"2","author":"Lundberg","year":"2020","journal-title":"Nat. Mach. Intell."},{"key":"10.1016\/j.impact.2026.100644_bb0305","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1080\/08927029108022432","article-title":"Molecular dynamics simulation of the structural and physical properties of the four polymorphs of TiO2","volume":"6","author":"Matsui","year":"1991","journal-title":"Mol. Simul."},{"key":"10.1016\/j.impact.2026.100644_bb0310","series-title":"FreeSASA: An Open Source C Library for Solvent Accessible Surface Area Calculations","author":"Mitternach","year":"2016"},{"key":"10.1016\/j.impact.2026.100644_bb0315","doi-asserted-by":"crossref","first-page":"779","DOI":"10.1038\/nnano.2012.207","article-title":"Biomolecular coronas provide the biological identity of nanosized materials","volume":"7","author":"Monopoli","year":"2012","journal-title":"Nat. Nanotechnol."},{"key":"10.1016\/j.impact.2026.100644_bb0320","doi-asserted-by":"crossref","first-page":"9032","DOI":"10.1039\/C9NR00812H","article-title":"Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles","volume":"11","author":"Morales-Garc\u00eda","year":"2019","journal-title":"Nanoscale"},{"key":"10.1016\/j.impact.2026.100644_bb0325","doi-asserted-by":"crossref","first-page":"5024","DOI":"10.1021\/acs.jctc.9b00516","article-title":"Electronic properties of realistic anatase TiO\u2082 nanoparticles from G\u2080W\u2080 calculations on a Gaussian and plane waves scheme","volume":"15","author":"Morales-Garc\u00eda","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.impact.2026.100644_bb0330","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.impact.2026.100644_bb0335","doi-asserted-by":"crossref","first-page":"543","DOI":"10.1038\/nmat2442","article-title":"Understanding biophysicochemical interactions at the nano-bio interface","volume":"8","author":"Nel","year":"2009","journal-title":"Nat. Mater."},{"key":"10.1016\/j.impact.2026.100644_bb0340","first-page":"173","article-title":"Correlation between particle size, in vivo particle persistence, and lung injury","volume":"102","author":"Oberd\u00f6rster","year":"1994","journal-title":"Environ. Health Perspect."},{"key":"10.1016\/j.impact.2026.100644_bb0345","doi-asserted-by":"crossref","first-page":"823","DOI":"10.1289\/ehp.7339","article-title":"Nanotoxicology: an emerging discipline evolving from studies of ultrafine particles","volume":"113","author":"Oberd\u00f6rster","year":"2005","journal-title":"Environ. Health Perspect."},{"key":"10.1016\/j.impact.2026.100644_bb0350","series-title":"(Q)SAR Assessment Framework: Guidance for the Regulatory Assessment of Quantitative Structure-Activity Relationship Models and Predictions, OECD Series on Testing and Assessment No. 386","author":"OECD","year":"2023"},{"key":"10.1016\/j.impact.2026.100644_bb0355","article-title":"Roadmap towards safe and sustainable advanced and innovative materials. (Outlook for 2024\u20132030)","volume":"35","author":"Oomen","year":"2024","journal-title":"NanoImpact"},{"key":"10.1016\/j.impact.2026.100644_bb0360","first-page":"019","article-title":"Morphology-dependent titanium dioxide nanoparticle-induced keratinocyte toxicity and exacerbation of allergic contact dermatitis","volume":"4","author":"Palmer","year":"2020","journal-title":"J. Toxicol. Curr. Res."},{"key":"10.1016\/j.impact.2026.100644_bb0365","doi-asserted-by":"crossref","first-page":"2033","DOI":"10.3390\/nano10102033","article-title":"Metadata stewardship in nanosafety research: community-driven organisation of metadata schemas to support FAIR nanoscience data","volume":"10","author":"Papadiamantis","year":"2020","journal-title":"Nanomaterials"},{"key":"10.1016\/j.impact.2026.100644_bb0370","doi-asserted-by":"crossref","DOI":"10.1002\/adem.202101347","article-title":"Customizing new titanium dioxide nanoparticles with controlled particle size and shape distribution: a feasibility study toward reference materials","volume":"24","author":"Pellegrino","year":"2022","journal-title":"Adv. Eng. Mater."},{"key":"10.1016\/j.impact.2026.100644_bb0375","doi-asserted-by":"crossref","DOI":"10.1002\/adem.202101347","article-title":"Customizing new titanium dioxide nanoparticles with controlled particle size and shape distribution","volume":"24","author":"Pellegrino","year":"2022","journal-title":"Adv. Eng. Mater."},{"key":"10.1016\/j.impact.2026.100644_bb0380","doi-asserted-by":"crossref","first-page":"8822","DOI":"10.1103\/PhysRevB.33.8822","article-title":"Density-functional approximation for the correlation energy of the inhomogeneous electron gas","volume":"33","author":"Perdew","year":"1986","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.impact.2026.100644_bb0385","doi-asserted-by":"crossref","first-page":"949","DOI":"10.1016\/S0022-2275(20)38476-5","article-title":"Lipid composition of cultured human keratinocytes in relation to their differentiation","volume":"29","author":"Ponec","year":"1988","journal-title":"J. Lipid Res."},{"key":"10.1016\/j.impact.2026.100644_bb0390","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1093\/mutage\/gew051","article-title":"Titanium dioxide food additive (E171) induces ROS formation and genotoxicity: contribution of micro and nano-sized fractions","volume":"32","author":"Proquin","year":"2017","journal-title":"Mutagenesis"},{"key":"10.1016\/j.impact.2026.100644_bb0395","doi-asserted-by":"crossref","first-page":"175","DOI":"10.1038\/nnano.2011.10","article-title":"Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles","volume":"6","author":"Puzyn","year":"2011","journal-title":"Nat. Nanotechnol."},{"key":"10.1016\/j.impact.2026.100644_bb0400","first-page":"63","article-title":"Molecular docking, a tool to determine interaction of CuO and TiO2 nanoparticles with human serum albumin","volume":"6","author":"Rajan","year":"2016","journal-title":"Biochem. Biophys. Rep."},{"key":"10.1016\/j.impact.2026.100644_bb0405","doi-asserted-by":"crossref","first-page":"2371","DOI":"10.1021\/ci500209e","article-title":"AutoDock4Zn: an improved AutoDock force field for small-molecule docking to zinc metalloproteins","volume":"54","author":"Santos-Martins","year":"2014","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.impact.2026.100644_bb0410","doi-asserted-by":"crossref","first-page":"174","DOI":"10.1093\/toxsci\/kfj197","article-title":"Correlating nanoscale titania structure with toxicity: a cytotoxicity and inflammatory response study with human dermal fibroblasts and human lung epithelial cells","volume":"92","author":"Sayes","year":"2006","journal-title":"Toxicol. Sci."},{"key":"10.1016\/j.impact.2026.100644_bb0415","doi-asserted-by":"crossref","first-page":"3343","DOI":"10.1021\/acs.jpcb.9b11728","article-title":"COSMOperm: mechanistic prediction of passive membrane permeability for neutral compounds and ions and its pH dependence","volume":"124","author":"Schw\u00f6bel","year":"2020","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.impact.2026.100644_bb0420","doi-asserted-by":"crossref","first-page":"3343","DOI":"10.1021\/acs.jpcb.9b11728","article-title":"COSMO perm: mechanistic prediction of passive membrane permeability for neutral compounds and ions and its pH dependence","volume":"124","author":"Schw\u00f6bel","year":"2020","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.impact.2026.100644_bb0425","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1186\/1743-8977-10-15","article-title":"Titanium dioxide nanoparticles: a review of current toxicological data","volume":"10","author":"Shi","year":"2013","journal-title":"Part. Fibre Toxicol."},{"key":"10.1016\/j.impact.2026.100644_bb0430","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1080\/09168451.2019.1695576","article-title":"Changes in the physicochemical properties of fish cell membranes during cellular senescence","volume":"84","author":"Shiomi","year":"2020","journal-title":"Biosci. Biotechnol. Biochem."},{"key":"10.1016\/j.impact.2026.100644_bb0435","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1016\/j.tiv.2010.11.008","article-title":"ROS-mediated genotoxicity induced by titanium dioxide nanoparticles in human epidermal cells","volume":"25","author":"Shukla","year":"2011","journal-title":"Toxicol. in Vitro"},{"key":"10.1016\/j.impact.2026.100644_bb0440","doi-asserted-by":"crossref","first-page":"5121","DOI":"10.1039\/D1NR07647G","article-title":"Effect of dopamine-functionalization, charge and pH on protein corona formation around TiO2 nanoparticles","volume":"14","author":"Siani","year":"2022","journal-title":"Nanoscale"},{"key":"10.1016\/j.impact.2026.100644_bb0445","first-page":"1419","article-title":"Molecular modeling of protein corona formation and its interactions with nanoparticles and cell membranes for nanomedicine applications","volume":"14","author":"Siani","year":"2022","journal-title":"Pharmaceutics"},{"key":"10.1016\/j.impact.2026.100644_bb0450","first-page":"8947","article-title":"Size-, composition- and shape-dependent toxicological impact of metal oxide nanoparticles and carbon nanotubes toward bacteria","volume":"42","author":"Simon-Deckers","year":"2008","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.impact.2026.100644_bb0455","doi-asserted-by":"crossref","first-page":"5966","DOI":"10.33011\/livecoms.1.1.5966","article-title":"Simulaiton best paractives for lipid membranes","volume":"1","author":"Smith","year":"2019","journal-title":"Living J. Comput. Mol. Sci."},{"key":"10.1016\/j.impact.2026.100644_bb0460","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1021\/acsami.0c16688","article-title":"Mechanochemical cellular membrane internalization of nanohydrogels: a large-scale mesoscopic simulation","volume":"13","author":"Song","year":"2021","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"10.1016\/j.impact.2026.100644_bb0465","doi-asserted-by":"crossref","DOI":"10.1016\/j.apsusc.2022.155425","article-title":"Self-propelled cellular translocation of Janus-shaped graphene quantum dots: a molecular dynamics simulation and thermodynamic analysis","volume":"609","author":"Song","year":"2023","journal-title":"Appl. Surf. Sci."},{"key":"10.1016\/j.impact.2026.100644_bb0470","doi-asserted-by":"crossref","first-page":"8858","DOI":"10.1021\/acs.biomac.5c02216","article-title":"Deformation-induced enthalpy\u2013entropy competition governs cellular penetration of elastic polymer nanoparticles: molecular thermodynamic\u2013dynamic simulations","volume":"26","author":"Song","year":"2025","journal-title":"Biomacromolecules"},{"key":"10.1016\/j.impact.2026.100644_bb0475","doi-asserted-by":"crossref","first-page":"15015","DOI":"10.1021\/acs.jmedchem.5c01196","article-title":"Noncovalent interaction thresholds control translocation and cytotoxicity: a combined computational\u2013experimental study","volume":"68","author":"Song","year":"2025","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.impact.2026.100644_bb0480","doi-asserted-by":"crossref","DOI":"10.1016\/j.colsurfb.2025.115302","article-title":"Mesoscopic-scale insights into cellular internalization of deformable polymeric nanoparticles: structural heterogeneity vs networked elasticity","volume":"259","author":"Song","year":"2026","journal-title":"Colloids Surf. B: Biointerfaces"},{"key":"10.1016\/j.impact.2026.100644_bb0485","author":"Streamlit Inc"},{"key":"10.1016\/j.impact.2026.100644_bb0490","doi-asserted-by":"crossref","first-page":"772","DOI":"10.1038\/nnano.2013.181","article-title":"Rapid formation of plasma protein corona critically affects nanoparticle pathophysiology","volume":"8","author":"Tenzer","year":"2013","journal-title":"Nat. Nanotechnol."},{"key":"10.1016\/j.impact.2026.100644_bb0495","doi-asserted-by":"crossref","first-page":"2954","DOI":"10.1103\/PhysRevLett.81.2954","article-title":"Structure and energetics of water adsorbed at TiO2 anatase (101) and (001) surfaces","volume":"81","author":"Vittadini","year":"1998","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.impact.2026.100644_bb0500","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1016\/j.toxlet.2007.04.008","article-title":"Development of a base set of toxicity tests using ultrafine TiO\u2082 particles as a component of nanoparticle risk management","volume":"171","author":"Warheit","year":"2007","journal-title":"Toxicol. Lett."},{"key":"10.1016\/j.impact.2026.100644_bb0505","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.impact.2026.100644_bb0510","doi-asserted-by":"crossref","first-page":"2242","DOI":"10.1021\/es204168d","article-title":"Titanium dioxide nanoparticles in food and personal care products","volume":"46","author":"Weir","year":"2012","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.impact.2026.100644_bb0515","doi-asserted-by":"crossref","DOI":"10.1038\/sdata.2016.18","article-title":"The FAIR guiding principles for scientific data management and stewardship","volume":"3","author":"Wilkinson","year":"2016","journal-title":"Sci. Data"},{"key":"10.1016\/j.impact.2026.100644_bb0520","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1016\/j.tox.2012.11.005","article-title":"Applying quantitative structure\u2013activity relationship approaches to nanotoxicology: current status and future potential","volume":"313","author":"Winkler","year":"2013","journal-title":"Toxicology"},{"key":"10.1016\/j.impact.2026.100644_bb0525","doi-asserted-by":"crossref","first-page":"8352","DOI":"10.1039\/C9NR00844F","article-title":"In silico profiling nanoparticles: predictive nanomodeling using universal nanodescriptors and various machine learning approaches","volume":"11","author":"Yan","year":"2019","journal-title":"Nanoscale"},{"key":"10.1016\/j.impact.2026.100644_bb0530","doi-asserted-by":"crossref","first-page":"579","DOI":"10.1038\/nnano.2010.141","article-title":"Computer simulation of the translocation of nanoparticles with different shapes across a lipid bilayer","volume":"5","author":"Yang","year":"2010","journal-title":"Nat. Nanotechnol."},{"key":"10.1016\/j.impact.2026.100644_bb0535","doi-asserted-by":"crossref","first-page":"8655","DOI":"10.1021\/acsnano.5b03184","article-title":"Physical principles of nanoparticle cellular endocytosis","volume":"9","author":"Zhang","year":"2015","journal-title":"ACS Nano"}],"container-title":["NanoImpact"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S2452074826000340?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S2452074826000340?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,9,19]],"date-time":"2026-09-19T03:37:47Z","timestamp":1789789067000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S2452074826000340"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7]]},"references-count":107,"alternative-id":["S2452074826000340"],"URL":"https:\/\/doi.org\/10.1016\/j.impact.2026.100644","relation":{},"ISSN":["2452-0748"],"issn-type":[{"value":"2452-0748","type":"print"}],"subject":[],"published":{"date-parts":[[2026,7]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Electronic structure governs biological fate: Multi-scale computational nanotoxicology of TiO\u2082 nanoparticles across polymorphs, morphologies, and sizes","name":"articletitle","label":"Article Title"},{"value":"NanoImpact","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.impact.2026.100644","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 The Author(s). Published by Elsevier B.V.","name":"copyright","label":"Copyright"}],"article-number":"100644"}}