{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T12:07:21Z","timestamp":1788955641151,"version":"build-2803163510"},"reference-count":69,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:00:00Z","timestamp":1788912000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:00:00Z","timestamp":1788912000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"DOI":"10.1038\/s41598-026-64681-8","type":"journal-article","created":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T11:24:56Z","timestamp":1788953096000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical investigation of the adsorption and sensing behavior of cephapirin on transition metal doped gallium nitride single-walled nanotubes"],"prefix":"10.1038","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-3979-5929","authenticated-orcid":false,"given":"Endurance I.","family":"Edward","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chukwunewubeze Ifenna","family":"Chukwudubem","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Moses M.","family":"Edim","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Musa","family":"Runde","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Destiny E.","family":"Charlie","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Francisca","family":"Bassey","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,9,9]]},"reference":[{"issue":"4","key":"64681_CR1","doi-asserted-by":"publisher","first-page":"417","DOI":"10.1016\/j.chemosphere.2008.11.086","volume":"75","author":"K K\u00fcmmerer","year":"2009","unstructured":"K\u00fcmmerer, K. Antibiotics in the aquatic environment\u2014A review\u2014Part I. Chemosphere 75 (4), 417\u2013434. https:\/\/doi.org\/10.1016\/j.chemosphere.2008.11.086 (2009).","journal-title":"Chemosphere"},{"issue":"4","key":"64681_CR2","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1016\/j.chemosphere.2008.12.006","volume":"75","author":"K K\u00fcmmerer","year":"2009","unstructured":"K\u00fcmmerer, K. Antibiotics in the aquatic environment\u2014A review\u2014Part II. Chemosphere 75 (4), 435\u2013441. https:\/\/doi.org\/10.1016\/j.chemosphere.2008.12.006 (2009).","journal-title":"Chemosphere"},{"issue":"11","key":"64681_CR3","doi-asserted-by":"publisher","first-page":"2893","DOI":"10.1016\/j.envpol.2009.05.051","volume":"157","author":"JL Martinez","year":"2009","unstructured":"Martinez, J. L. Environmental pollution by antibiotics and by antibiotic resistance determinants. Environ. Pollut. 157 (11), 2893\u20132902. https:\/\/doi.org\/10.1016\/j.envpol.2009.05.051 (2009).","journal-title":"Environ. Pollut."},{"issue":"3","key":"64681_CR4","doi-asserted-by":"publisher","first-page":"957","DOI":"10.1016\/j.watres.2012.11.027","volume":"47","author":"I Michael","year":"2013","unstructured":"Michael, I. et al. Urban wastewater treatment plants as hotspots for the release of antibiotics in the environment: A review. Water Res. 47 (3), 957\u2013995. https:\/\/doi.org\/10.1016\/j.watres.2012.11.027 (2013).","journal-title":"Water Res."},{"issue":"5","key":"64681_CR5","doi-asserted-by":"publisher","first-page":"310","DOI":"10.1038\/nrmicro3439","volume":"13","author":"TU Berendonk","year":"2015","unstructured":"Berendonk, T. U. et al. Tackling antibiotic resistance: The environmental framework. Nat. Rev. Microbiol. 13 (5), 310\u2013317. https:\/\/doi.org\/10.1038\/nrmicro3439 (2015).","journal-title":"Nat. Rev. Microbiol."},{"issue":"6","key":"64681_CR6","doi-asserted-by":"publisher","first-page":"231","DOI":"10.1007\/s13205-019-1766-9","volume":"9","author":"N Das","year":"2019","unstructured":"Das, N., Madhavan, J., Selvi, A. & Das, D. An overview of cephalosporin antibiotics as emerging contaminants: a serious environmental concern. 3 Biotech. 9 (6), 231. https:\/\/doi.org\/10.1007\/s13205-019-1766-9 (2019).","journal-title":"3 Biotech."},{"key":"64681_CR7","doi-asserted-by":"publisher","unstructured":"Pokludov\u00e1, L. (ed). Antimicrobials in Livestock 2: Choices of Prevention and Treatment: A European Perspective. Springer Nature. (2024). https:\/\/doi.org\/10.1007\/978-3-031-60807-0","DOI":"10.1007\/978-3-031-60807-0"},{"key":"64681_CR8","doi-asserted-by":"publisher","first-page":"866","DOI":"10.1016\/j.scitotenv.2017.11.109","volume":"619","author":"AR Ribeiro","year":"2018","unstructured":"Ribeiro, A. R., Sures, B. & Schmidt, T. C. Ecotoxicity of the two veterinarian antibiotics ceftiofur and cefapirin before and after photo-transformation. Sci. Total Environ. 619, 866\u2013873. https:\/\/doi.org\/10.1016\/j.scitotenv.2017.11.109 (2018).","journal-title":"Sci. Total Environ."},{"issue":"2","key":"64681_CR9","doi-asserted-by":"publisher","first-page":"e10987","DOI":"10.1002\/wer.10987","volume":"96","author":"S Sikder","year":"2024","unstructured":"Sikder, S. et al. A comprehensive review on the fate and impact of antibiotic residues in the environment and public health: A special focus on the developing countries. Water Environ. Res. 96 (2), e10987. https:\/\/doi.org\/10.1002\/wer.10987 (2024).","journal-title":"Water Environ. Res."},{"issue":"2","key":"64681_CR10","doi-asserted-by":"publisher","first-page":"935","DOI":"10.1007\/s10311-022-01533-7","volume":"21","author":"TD Nguyen","year":"2023","unstructured":"Nguyen, T. D. et al. Multicomponent photocatalysts for synergic removal of antibiotics in aqueous media: A review. Environ. Chem. Lett. 21 (2), 935\u2013980 (2023).","journal-title":"Environ. Chem. Lett."},{"issue":"19","key":"64681_CR11","doi-asserted-by":"publisher","first-page":"3493","DOI":"10.1080\/10643389.2021.1929001","volume":"52","author":"L Lu","year":"2022","unstructured":"Lu, L. et al. Two-dimensional materials beyond graphene for the detection and removal of antibiotics: A critical review. Crit. Rev. Environ. Sci. Technol. 52 (19), 3493\u20133524 (2022).","journal-title":"Crit. Rev. Environ. Sci. Technol."},{"issue":"1","key":"64681_CR12","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1080\/0371750X.2007.11012237","volume":"66","author":"K Adhikary","year":"2007","unstructured":"Adhikary, K. & Chaudhuri, S. Gallium nitride: Synthesis and characterization. Trans. Indian Ceram. Soc. 66 (1), 1\u201316 (2007).","journal-title":"Trans. Indian Ceram. Soc."},{"key":"64681_CR13","doi-asserted-by":"publisher","first-page":"6043","DOI":"10.1039\/D5MH00627A","volume":"12","author":"K Aziz","year":"2025","unstructured":"Aziz, K. et al. Recent advances in nanomaterial-based adsorbents for removal of pharmaceutical pollutants from wastewater. Mater. Horiz. 12, 6043\u20136068. https:\/\/doi.org\/10.1039\/D5MH00627A (2025).","journal-title":"Mater. Horiz."},{"key":"64681_CR14","doi-asserted-by":"crossref","unstructured":"Onotu, O. P. et al. Nanoparticles for targeted removal of emerging contaminants (Recent advances and perspectives. Environmental Research, 2025).","DOI":"10.1186\/s11671-025-04341-4"},{"key":"64681_CR15","doi-asserted-by":"publisher","first-page":"107360","DOI":"10.1016\/j.mssp.2023.107360","volume":"158","author":"SS Dalgic","year":"2023","unstructured":"Dalgic, S. S., Al-Sawaff, Z. H., Dalgic, S. & Kandemirli, F. A comparative DFT study on Al-and Si-doped single-wall carbon nanotubes (SWCNTs) for Ribavirin drug sensing and detection. Mater. Sci. Semiconduct. Process. 158, 107360. https:\/\/doi.org\/10.1016\/j.mssp.2023.107360 (2023).","journal-title":"Mater. Sci. Semiconduct. Process."},{"key":"64681_CR16","doi-asserted-by":"publisher","first-page":"156811","DOI":"10.1016\/j.apsusc.2023.156811","volume":"620","author":"H Liu","year":"2023","unstructured":"Liu, H., Chen, W., Zhang, Z., Wu, K. & Tang, Z. Comparison of gas-sensitive properties of Au, Ag and Cu metal-doped GaNNT for SF\u2086 decomposition gases. Appl. Surf. Sci. 620, 156811. https:\/\/doi.org\/10.1016\/j.apsusc.2023.156811 (2023).","journal-title":"Appl. Surf. Sci."},{"issue":"17","key":"64681_CR17","doi-asserted-by":"publisher","first-page":"5346","DOI":"10.3390\/molecules26175346","volume":"26","author":"JM Ramirez-de-Arellano","year":"2021","unstructured":"Ramirez-de-Arellano, J. M., Canales, M. & Maga\u00f1a, L. F. Carbon nanostructures doped with transition metals for pollutant gas adsorption systems. Molecules 26 (17), 5346. https:\/\/doi.org\/10.3390\/molecules26175346 (2021).","journal-title":"Molecules"},{"issue":"10","key":"64681_CR18","doi-asserted-by":"publisher","first-page":"1754","DOI":"10.3390\/nano12101754","volume":"12","author":"G Palani","year":"2022","unstructured":"Palani, G. et al. Metal-doped graphitic carbon nitride nanomaterials for photocatalytic environmental applications: A review. Nanomaterials 12 (10), 1754. https:\/\/doi.org\/10.3390\/nano12101754 (2022).","journal-title":"Nanomaterials"},{"key":"64681_CR19","doi-asserted-by":"publisher","first-page":"100394","DOI":"10.1016\/j.cartre.2024.100394","volume":"16","author":"F Yahyazadeh","year":"2024","unstructured":"Yahyazadeh, F., Ghazanfari, D., Ahmadi, S. A. & Akhgar, M. R. Adsorption of Nefazodone on single-wall carbon nanotube as an antidepressant drug delivery: A DFT study. Carbon Trends. 16, 100394. https:\/\/doi.org\/10.1016\/j.cartre.2024.100394 (2024).","journal-title":"Carbon Trends"},{"issue":"1","key":"64681_CR20","doi-asserted-by":"publisher","first-page":"85","DOI":"10.1186\/s13065-024-01197-0","volume":"18","author":"M Rezazade","year":"2024","unstructured":"Rezazade, M., Ketabi, S. & Qomi, M. Effect of functionalization on the adsorption performance of carbon nanotube as a drug delivery system for imatinib: molecular simulation study. BMC Chem. 18 (1), 85. https:\/\/doi.org\/10.1186\/s13065-024-01197-0 (2024).","journal-title":"BMC Chem."},{"issue":"6","key":"64681_CR21","doi-asserted-by":"publisher","first-page":"913","DOI":"10.1007\/s10450-019-00182-7","volume":"26","author":"S Shahab","year":"2020","unstructured":"Shahab, S. et al. Theoretical investigation of adsorption effects of Ciclopirox drug over CNT (6,6\u20136) nanotube as a factor of drug delivery: A DFT study. Adsorption 26 (6), 913\u2013924. https:\/\/doi.org\/10.1007\/s10450-019-00182-7 (2020).","journal-title":"Adsorption"},{"key":"64681_CR22","doi-asserted-by":"publisher","first-page":"125375","DOI":"10.1016\/j.matchemphys.2021.125375","volume":"276","author":"S Kaviani","year":"2022","unstructured":"Kaviani, S. & Izadyar, M. First-principles study of the binding affinity of monolayer BC\u2086N nanosheet: Implications for drug delivery. Mater. Chem. Phys. 276, 125375. https:\/\/doi.org\/10.1016\/j.matchemphys.2021.125375 (2022).","journal-title":"Mater. Chem. Phys."},{"issue":"8","key":"64681_CR23","doi-asserted-by":"publisher","first-page":"640","DOI":"10.2174\/1570178617999201013170019","volume":"18","author":"F Azarakhshi","year":"2021","unstructured":"Azarakhshi, F., Shahab, S., Kaviani, S. & Sheikhi, M. Investigation of adsorption of sulfanilamide drug on surfaces of the B\u2081\u2082N\u2081\u2082 and Al\u2081\u2082N\u2081\u2082 fullerenes: A DFT study. Lett. Org. Chem. 18 (8), 640\u2013655. https:\/\/doi.org\/10.2174\/1570178617999201013170019 (2021).","journal-title":"Lett. Org. Chem."},{"issue":"7","key":"64681_CR24","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1002\/jcc.21759","volume":"32","author":"S Grimme","year":"2011","unstructured":"Grimme, S., Ehrlich, S. & Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 32 (7), 1456\u20131465. https:\/\/doi.org\/10.1002\/jcc.21759 (2011).","journal-title":"J. Comput. Chem."},{"issue":"48","key":"64681_CR25","doi-asserted-by":"publisher","first-page":"32184","DOI":"10.1039\/C7CP04913G","volume":"19","author":"L Goerigk","year":"2017","unstructured":"Goerigk, L. et al. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. Phys. Chem. Chem. Phys. 19 (48), 32184\u201332215. https:\/\/doi.org\/10.1039\/C7CP04913G (2017).","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"18","key":"64681_CR26","doi-asserted-by":"publisher","first-page":"3297","DOI":"10.1039\/B508541A","volume":"7","author":"F Weigend","year":"2005","unstructured":"Weigend, F. & Ahlrichs, R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Phys. Chem. Chem. Phys. 7 (18), 3297\u20133305. https:\/\/doi.org\/10.1039\/B508541A (2005).","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"1","key":"64681_CR27","doi-asserted-by":"publisher","first-page":"10470","DOI":"10.1038\/s41598-023-37650-8","volume":"13","author":"MA Akpe","year":"2023","unstructured":"Akpe, M. A. et al. Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2, 2-dichlorovinyldimethylphosphate agrochemical based pollutant. Sci. Rep. 13 (1), 10470. https:\/\/doi.org\/10.1038\/s41598-023-37650-8 (2023).","journal-title":"Sci. Rep."},{"issue":"4","key":"64681_CR28","doi-asserted-by":"publisher","first-page":"101667","DOI":"10.1016\/j.jscs.2023.101667","volume":"27","author":"FO Ogungbemiro","year":"2023","unstructured":"Ogungbemiro, F. O. et al. Metals (Cu, Ag, Au) encapsulated gallium nitride nanotubes (GaNNTs) as sensors for hexabromodiphenyl ether (HBDE) emerging organic pollutant: A computational study. J. Saudi Chem. Soc. 27 (4), 101667. https:\/\/doi.org\/10.1016\/j.jscs.2023.101667 (2023).","journal-title":"J. Saudi Chem. Soc."},{"key":"64681_CR29","unstructured":"Dennington, R., Keith, T. A., Millam, J. M. & HyperChem, T. GaussView 6.0. 16. Semichem Inc.: Shawnee Mission, KS, USA, HyperChem 8.07, HyperChem Professional Program, Hypercube, Gainesville, 2016. (2001)."},{"key":"64681_CR30","unstructured":"Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman,J. R., Scalmani, G., Barone, V., Petersson, G. A., Nakatsuji, H., Li, X., Caricato,M., Marenich, A. V., Bloino, J., Janesko, B. G., Gomperts, R., Mennucci, B., Hratchian,H. P., Ortiz, J. V., \u2026 Fox, D. J. (2009). Gaussian 09, Revision D.01. Gaussian, Inc."},{"issue":"1","key":"64681_CR31","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1007\/s00894-016-3175-x","volume":"23","author":"Y Huang","year":"2017","unstructured":"Huang, Y., Rong, C., Zhang, R. & Liu, S. Evaluating frontier orbital energy and HOMO\/LUMO gap with descriptors from density functional reactivity theory. J. Mol. Model. 23 (1), 3 (2017).","journal-title":"J. Mol. Model."},{"key":"64681_CR32","doi-asserted-by":"crossref","unstructured":"Glendening, E. D., Reed, A. E., Carpenter, J. E. & Weinhold, F. NBO 6.0: Natural bond orbital analysis program (University of Wisconsin\u2013Madison, 2013).","DOI":"10.1002\/jcc.23366"},{"key":"64681_CR33","doi-asserted-by":"publisher","first-page":"839","DOI":"10.1002\/jcc.20823","volume":"29","author":"NM O\u2019Boyle","year":"2008","unstructured":"O\u2019Boyle, N. M. & Tenderholt, A. L. K M Langner J. Comp. Chem., 29, 839\u2013845. (2008).","journal-title":"K M Langner J. Comp. Chem."},{"issue":"5","key":"64681_CR34","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"T Lu","year":"2012","unstructured":"Lu, T. & Chen, F. Multiwfn: A multifunctional wavefunction analyzer. J. Comput. Chem. 33 (5), 580\u2013592 (2012).","journal-title":"J. Comput. Chem."},{"issue":"1","key":"64681_CR35","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"W Humphrey","year":"1996","unstructured":"Humphrey, W., Dalke, A. & Schulten, K. VMD: visual molecular dynamics. J. Mol. Graph. 14 (1), 33\u201338 (1996).","journal-title":"J. Mol. Graph."},{"key":"64681_CR36","first-page":"1974","volume":"33","author":"AA Popova","year":"2012","unstructured":"Popova, A. A. & Vassilev, N. S. Chemcraft - a graphical program for working with quantum chemistry computations. J. Comput. Chem. 33, 1974\u20131981 (2012).","journal-title":"J. Comput. Chem."},{"issue":"10","key":"64681_CR37","doi-asserted-by":"publisher","first-page":"367","DOI":"10.3390\/chemosensors13100367","volume":"13","author":"J Tang","year":"2025","unstructured":"Tang, J., Li, R., Mahmood, S., Li, J. & Yao, S. Carbon nanotube-based chemical sensors: Sensing mechanism, functionalization and applications. Chemosensors 13 (10), 367 (2025).","journal-title":"Chemosensors"},{"issue":"6537","key":"64681_CR38","doi-asserted-by":"publisher","first-page":"238","DOI":"10.1038\/376238a0","volume":"376","author":"B Hammer","year":"1995","unstructured":"Hammer, B. & N\u00f8rskov, J. K. Why gold is the noblest of all the metals. Nature 376 (6537), 238\u2013240. https:\/\/doi.org\/10.1038\/376238a0 (1995).","journal-title":"Nature"},{"issue":"4574","key":"64681_CR39","doi-asserted-by":"publisher","first-page":"747","DOI":"10.1126\/science.218.4574.747","volume":"218","author":"K Fukui","year":"1982","unstructured":"Fukui, K. Role of frontier orbitals in chemical reactions. science 218 (4574), 747\u2013754 (1982).","journal-title":"science"},{"issue":"1\u20136","key":"64681_CR40","doi-asserted-by":"publisher","first-page":"104","DOI":"10.1016\/S0031-8914(34)90011-2","volume":"1","author":"T Koopmans","year":"1934","unstructured":"Koopmans, T. \u00dcber die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms. physica 1 (1\u20136), 104\u2013113. https:\/\/doi.org\/10.1016\/S0031-8914(34)90011-2 (1934).","journal-title":"physica"},{"issue":"14","key":"64681_CR41","doi-asserted-by":"publisher","first-page":"4049","DOI":"10.1021\/ja00326a036","volume":"106","author":"RG Parr","year":"1984","unstructured":"Parr, R. G. & Yang, W. Density functional approach to the frontier-electron theory of chemical reactivity. J. Am. Chem. Soc. 106 (14), 4049\u20134050. https:\/\/doi.org\/10.1021\/ja00326a036 (1984).","journal-title":"J. Am. Chem. Soc."},{"key":"64681_CR42","unstructured":"Syst\u00e8mes, D. BIOVIA Materials Studio 2024 (BIOVIA, 2023)."},{"issue":"1","key":"64681_CR43","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1063\/1.447334","volume":"81","author":"S Nos\u00e9","year":"1984","unstructured":"Nos\u00e9, S. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 81 (1), 511\u2013519. https:\/\/doi.org\/10.1063\/1.447334 (1984).","journal-title":"J. Chem. Phys."},{"issue":"25","key":"64681_CR44","doi-asserted-by":"publisher","first-page":"10024","DOI":"10.1021\/ja00051a040","volume":"114","author":"AK Rapp\u00e9","year":"1992","unstructured":"Rapp\u00e9, A. K., Casewit, C. J., Colwell, K. S., Goddard, I. I. I., Skiff, W. M. & W. A., & UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 114 (25), 10024\u201310035. https:\/\/doi.org\/10.1021\/ja00051a040 (1992).","journal-title":"J. Am. Chem. Soc."},{"issue":"12","key":"64681_CR45","doi-asserted-by":"publisher","first-page":"1413","DOI":"10.1021\/jm00270a025","volume":"16","author":"LB Crast Jr","year":"1973","unstructured":"Crast, L. B. Jr, Graham, R. G. & Cheney, L. C. Synthesis of cephapirin and related cephalosporins from 7-(alpha-bromoacetamido) cephalosporanic acid. J. Med. Chem. 16 (12), 1413\u20131415 (1973).","journal-title":"J. Med. Chem."},{"issue":"12","key":"64681_CR46","doi-asserted-by":"publisher","first-page":"S1","DOI":"10.1039\/p298700000s1","volume":"2","author":"FH Allen","year":"1987","unstructured":"Allen, F. H. et al. Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds. J. Chem. Soc. Perkin Trans. 2 (12), S1\u2013S19 (1987).","journal-title":"J. Chem. Soc. Perkin Trans."},{"issue":"4","key":"64681_CR47","doi-asserted-by":"publisher","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","author":"SF Boys","year":"1970","unstructured":"Boys, S. F. & Bernardi, F. J. M. P. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 19 (4), 553\u2013566. https:\/\/doi.org\/10.1080\/00268977000101561 (1970).","journal-title":"Mol. Phys."},{"issue":"1","key":"64681_CR48","doi-asserted-by":"publisher","first-page":"17","DOI":"10.1007\/s11051-019-4730-z","volume":"22","author":"A Mandeep, Gulati","year":"2020","unstructured":"Mandeep, Gulati, A. & Kakkar, R. DFT study of adsorption of glyphosate pesticide on Pt-Cu decorated pyridine-like nitrogen-doped graphene. J. Nanopart. Res. 22 (1), 17 (2020).","journal-title":"J. Nanopart. Res."},{"key":"64681_CR49","unstructured":"Atkins, P. Shriver and Atkins\u2019 inorganic chemistry (Oxford University Press, 2010)."},{"key":"64681_CR50","unstructured":"Gibbs, J. W. Scientific papers of J. Willard Gibbs, in two volumes Vol. 1 (Longmans, Green and Company, 1906)."},{"key":"64681_CR51","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2024.2331620","author":"P Sharma","year":"2024","unstructured":"Sharma, P. Applications of conceptual density functional theory in chemical reactivity. Mol. Phys. https:\/\/doi.org\/10.1080\/00268976.2024.2331620 (2024).","journal-title":"Mol. Phys."},{"key":"64681_CR52","doi-asserted-by":"publisher","first-page":"100428","DOI":"10.1016\/j.chphi.2024.100641","volume":"8","author":"TR Paneru","year":"2024","unstructured":"Paneru, T. R. Theoretical study on molecular stability, reactivity, and drug potential using density functional theory methods. Chem. Phys. Impact. 8, 100428. https:\/\/doi.org\/10.1016\/j.chphi.2024.100641 (2024).","journal-title":"Chem. Phys. Impact"},{"key":"64681_CR53","doi-asserted-by":"publisher","first-page":"113209","DOI":"10.1016\/j.molliq.2020.113209","volume":"309","author":"M Kurban","year":"2020","unstructured":"Kurban, M. & Muz, I. Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube. J. Mol. Liq. 309, 113209. https:\/\/doi.org\/10.1016\/j.molliq.2020.113209 (2020).","journal-title":"J. Mol. Liq."},{"key":"64681_CR54","doi-asserted-by":"publisher","first-page":"100437","DOI":"10.1016\/j.chphi.2023.100437","volume":"8","author":"J Yang","year":"2024","unstructured":"Yang, J. et al. Density functional theory study of adsorption and dissociation of CH2Cl2 on the surfaces of transition metal (Fe, Co, Ni, and Cu)-doped carbon nanotubes. Chem. Phys. Impact. 8, 100437. https:\/\/doi.org\/10.1016\/j.chphi.2023.100437 (2024).","journal-title":"Chem. Phys. Impact"},{"issue":"8","key":"64681_CR55","doi-asserted-by":"publisher","first-page":"211","DOI":"10.1007\/s00894-025-06431-7","volume":"31","author":"A Latif","year":"2025","unstructured":"Latif, A., Latif, A., Mohsin, M. & Bhatti, I. A. Density functional theory for nanomaterials: structural and spectroscopic applications\u2014a review. J. Mol. Model. 31 (8), 211. https:\/\/doi.org\/10.1007\/s00894-025-06431-7 (2025).","journal-title":"J. Mol. Model."},{"issue":"18","key":"64681_CR56","doi-asserted-by":"publisher","first-page":"6498","DOI":"10.1021\/ja100936w","volume":"132","author":"ER Johnson","year":"2010","unstructured":"Johnson, E. R. et al. Revealing noncovalent interactions. J. Am. Chem. Soc. 132 (18), 6498\u20136506. https:\/\/doi.org\/10.1021\/ja100936w (2010).","journal-title":"J. Am. Chem. Soc."},{"issue":"9","key":"64681_CR57","doi-asserted-by":"publisher","first-page":"276","DOI":"10.1007\/s00894-022-05188-7","volume":"28","author":"PLA Popelier","year":"2022","unstructured":"Popelier, P. L. A. Non-covalent interactions from a Quantum Chemical Topology perspective. J. Mol. Model. 28 (9), 276 (2022).","journal-title":"J. Mol. Model."},{"issue":"4","key":"64681_CR58","first-page":"4298","volume":"24","author":"W Nakanishi","year":"2023","unstructured":"Nakanishi, W. et al. A QTAIM-based dual functional analysis for investigating chemical bonds. Int. J. Mol. Sci. 24 (4), 4298 (2023).","journal-title":"Int. J. Mol. Sci."},{"key":"64681_CR59","unstructured":"Popelier, P. L. A., Aicken, F. & O\u2019Brien, S. Atoms in molecules Vol. 188 (Prentice Hall, 2000)."},{"issue":"10","key":"64681_CR60","doi-asserted-by":"publisher","first-page":"3911","DOI":"10.1021\/cr030085x","volume":"105","author":"J Poater","year":"2005","unstructured":"Poater, J., Duran, M., Sola, M. & Silvi, B. Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches. Chem. Rev. 105 (10), 3911\u20133947 (2005).","journal-title":"Chem. Rev."},{"key":"64681_CR61","doi-asserted-by":"crossref","unstructured":"Piras, A., Ehlert, C. & Gryn\u2019ova, G. Sensing and sensitivity: computational chemistry of graphene-based sensors. Wiley Interdisciplinary Reviews: Comput. Mol. Sci., 11(5), e1526. (2021).","DOI":"10.1002\/wcms.1526"},{"issue":"53","key":"64681_CR62","doi-asserted-by":"publisher","first-page":"45081","DOI":"10.1039\/D5RA06850A","volume":"15","author":"T Akter","year":"2025","unstructured":"Akter, T., Islam, M. J., Rahman, M. T. & Islam, J. Hazardous gas adsorption and sensing by pristine and Pd\/Mo-decorated TiS 2: a first-principles study. RSC Adv. 15 (53), 45081\u201345098. https:\/\/doi.org\/10.1039\/D5RA06850A (2025).","journal-title":"RSC Adv."},{"key":"64681_CR63","doi-asserted-by":"publisher","first-page":"898154","DOI":"10.3389\/fchem.2022.898154","volume":"10","author":"Z Li","year":"2022","unstructured":"Li, Z. et al. Adsorption and sensing performances of pristine and Au-decorated gallium nitride monolayer to noxious gas molecules: A DFT investigation. Front. Chem. 10, 898154 (2022).","journal-title":"Front. Chem."},{"issue":"40","key":"64681_CR64","doi-asserted-by":"publisher","first-page":"17179","DOI":"10.1039\/c3cp52392f","volume":"15","author":"L Wang","year":"2013","unstructured":"Wang, L. et al. A Au-functionalized ZnO nanowire gas sensor for detection of benzene and toluene. Phys. Chem. Chem. Phys. 15 (40), 17179\u201317186 (2013).","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"4A","key":"64681_CR65","doi-asserted-by":"publisher","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","volume":"140","author":"W Kohn","year":"1965","unstructured":"Kohn, W. & Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140 (4A), A1133. https:\/\/doi.org\/10.1103\/PhysRev.140.A1133 (1965).","journal-title":"Phys. Rev."},{"issue":"6","key":"64681_CR66","doi-asserted-by":"publisher","first-page":"623","DOI":"10.1103\/PhysRev.21.623","volume":"21","author":"S Dushman","year":"1923","unstructured":"Dushman, S. Electron emission from metals as a function of temperature. Phys. Rev. 21 (6), 623. https:\/\/doi.org\/10.1103\/PhysRev.21.623 (1923).","journal-title":"Phys. Rev."},{"issue":"2","key":"64681_CR67","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1039\/B1RP90011K","volume":"2","author":"F Weinhold","year":"2001","unstructured":"Weinhold, F. & Landis, C. R. Natural bond orbitals and extensions of localized bonding concepts. Chem. Educ. Res. Pract. 2 (2), 91\u2013104. https:\/\/doi.org\/10.1039\/B1RP90011K (2001).","journal-title":"Chem. Educ. Res. Pract."},{"issue":"71","key":"64681_CR68","doi-asserted-by":"publisher","first-page":"43704","DOI":"10.1039\/D0RA09438B","volume":"10","author":"MN Norizan","year":"2020","unstructured":"Norizan, M. N. et al. Carbon nanotubes: Functionalisation and their application in chemical sensors. RSC Adv. 10 (71), 43704\u201343732. https:\/\/doi.org\/10.1039\/D0RA09438B (2020).","journal-title":"RSC Adv."},{"issue":"19","key":"64681_CR69","doi-asserted-by":"publisher","first-page":"10473","DOI":"10.1039\/c9ra00397e","volume":"9","author":"NM El Basiony","year":"2019","unstructured":"El Basiony, N. M., Elgendy, A., Nady, H., Migahed, M. A. & Zaki, E. G. Adsorption characteristics and inhibition effect of two Schiff base compounds on corrosion of mild steel in 0.5\u00a0M HCl solution: experimental, DFT studies, and Monte Carlo simulation. RSC Adv. 9 (19), 10473\u201310485. https:\/\/doi.org\/10.1039\/c9ra00397e (2019).","journal-title":"RSC Adv."}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-64681-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-64681-8","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-64681-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T11:25:08Z","timestamp":1788953108000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-64681-8"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,9]]},"references-count":69,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["64681"],"URL":"https:\/\/doi.org\/10.1038\/s41598-026-64681-8","relation":{},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,9]]},"assertion":[{"value":"23 February 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"27 July 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"9 September 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Competing interests","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"Not applicable. This study did not involve human research participants or live vertebrates.","order":2,"name":"Ethics","label":"Ethical approval","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"Not applicable. This study did not involve human research participants.","order":3,"name":"Ethics","label":"Consent to participation","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"Not applicable. No participants were involved in this study.","order":4,"name":"Ethics","label":"Consent to publish","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"28213"}}