{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,31]],"date-time":"2026-03-31T21:19:21Z","timestamp":1774991961761,"version":"3.50.1"},"reference-count":65,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2025,8,22]],"date-time":"2025-08-22T00:00:00Z","timestamp":1755820800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,8,22]],"date-time":"2025-08-22T00:00:00Z","timestamp":1755820800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2025,12]]},"DOI":"10.1007\/s10822-025-00641-0","type":"journal-article","created":{"date-parts":[[2025,8,22]],"date-time":"2025-08-22T03:51:22Z","timestamp":1755834682000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Exploring the structural and electronic properties of boron nitride nanotube (BNNT) as nanocarrier for drug delivery applications: DFT approach"],"prefix":"10.1007","volume":"39","author":[{"given":"J.","family":"Sneha","sequence":"first","affiliation":[]},{"given":"V.","family":"Abinaya","sequence":"additional","affiliation":[]},{"given":"R.","family":"Akash","sequence":"additional","affiliation":[]},{"given":"R. M.","family":"Hariharan","sequence":"additional","affiliation":[]},{"given":"K. Janani","family":"Sivasankar","sequence":"additional","affiliation":[]},{"given":"D. John","family":"Thiruvadigal","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2025,8,22]]},"reference":[{"key":"641_CR1","doi-asserted-by":"publisher","DOI":"10.1038\/s41392-023-01642-x","author":"L Sun","year":"2023","unstructured":"Sun L, Liu H, Ye Y, Lei Y, Islam R, Tan S, Tong R, Miao Y-B, Cai L (2023) Smart nanoparticles for cancer therapy. Sig Transduct Target Ther. https:\/\/doi.org\/10.1038\/s41392-023-01642-x","journal-title":"Sig Transduct Target Ther"},{"key":"641_CR2","doi-asserted-by":"publisher","DOI":"10.3389\/fmicb.2023.1155622","author":"KA Altammar","year":"2023","unstructured":"Altammar KA (2023) A review on nanoparticles: characteristics, synthesis, applications, and challenges. Front Microbiol. https:\/\/doi.org\/10.3389\/fmicb.2023.1155622","journal-title":"Front Microbiol"},{"key":"641_CR3","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1007\/978-81-322-3655-9_1","volume-title":"EMR\/ESR\/EPR spectroscopy for characterization of nanomaterials","author":"C Buzea","year":"2017","unstructured":"Buzea C, Pacheco I (2017) Nanomaterials and their classification. In: Shukla AK (ed) EMR\/ESR\/EPR spectroscopy for characterization of nanomaterials. Springer India, New Delhi, pp 3\u201345"},{"key":"641_CR4","doi-asserted-by":"publisher","DOI":"10.1016\/j.mser.2010.06.004","author":"C Zhi","year":"2010","unstructured":"Zhi C, Bando Y, Tang C, Golberg D (2010) Boron nitride nanotubes. Mater Sci Eng R Rep. https:\/\/doi.org\/10.1016\/j.mser.2010.06.004","journal-title":"Mater Sci Eng R Rep"},{"key":"641_CR5","doi-asserted-by":"publisher","DOI":"10.1016\/j.ssc.2003.11.026","author":"J Cumings","year":"2004","unstructured":"Cumings J, Zettl A (2004) Field emission and current-voltage properties of boron nitride nanotubes. Solid State Commun. https:\/\/doi.org\/10.1016\/j.ssc.2003.11.026","journal-title":"Solid State Commun"},{"key":"641_CR6","doi-asserted-by":"publisher","DOI":"10.1088\/1361-6528\/ac5839","author":"EA Turhan","year":"2022","unstructured":"Turhan EA, Pazar\u00e7eviren AE, Evis Z, Tezcaner A (2022) Properties and applications of boron nitride nanotubes. Nanotechnology. https:\/\/doi.org\/10.1088\/1361-6528\/ac5839","journal-title":"Nanotechnology"},{"key":"641_CR7","doi-asserted-by":"publisher","DOI":"10.3390\/app12020879","author":"S Nafiu","year":"2022","unstructured":"Nafiu S, Apalangya VA, Yaya A, Sabi EB (2022) Boron nitride nanotubes for curcumin delivery as an anticancer drug: a DFT investigation. Appl Sci. https:\/\/doi.org\/10.3390\/app12020879","journal-title":"Appl Sci"},{"key":"641_CR8","doi-asserted-by":"publisher","DOI":"10.1063\/1.3518210","author":"ML Cohen","year":"2010","unstructured":"Cohen ML, Zettl A (2010) The physics of boron nitride nanotubes. Phys Today. https:\/\/doi.org\/10.1063\/1.3518210","journal-title":"Phys Today"},{"key":"641_CR9","doi-asserted-by":"publisher","DOI":"10.1007\/s11224-013-0292-3","author":"D Farmanzadeh","year":"2014","unstructured":"Farmanzadeh D, Ghazanfary S (2014) DFT studies of functionalized zigzag and armchair boron nitride nanotubes as nanovectors for drug delivery of collagen amino acids. Struct Chem. https:\/\/doi.org\/10.1007\/s11224-013-0292-3","journal-title":"Struct Chem"},{"key":"641_CR10","doi-asserted-by":"publisher","DOI":"10.1080\/1536383X.2017.1389905","author":"AR Ju\u00e1rez","year":"2017","unstructured":"Ju\u00e1rez AR, Anota EC, Cocoletzi HH, Ram\u00edrez JS, Castro M (2017) Stability and electronic properties of armchair boron nitride\/carbon nanotubes. Fuller Nanotubes Carbon Nanostruct. https:\/\/doi.org\/10.1080\/1536383X.2017.1389905","journal-title":"Fuller Nanotubes Carbon Nanostruct"},{"key":"641_CR11","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-022-24200-x","author":"E Nemati-Kande","year":"2022","unstructured":"Nemati-Kande E, Pourasadi A, Aghababaei F, Baranipour S, Mehdizadeh A, Sardroodi JJ (2022) Quantum DFT methods to explore the interaction of 1-Adamantylamine with pristine, and P, As, Al, and Ga doped BN nanotubes. Sci Rep. https:\/\/doi.org\/10.1038\/s41598-022-24200-x","journal-title":"Sci Rep"},{"key":"641_CR12","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2018.10.001","author":"MD Mohammadi","year":"2018","unstructured":"Mohammadi MD, Hamzehloo M (2018) The adsorption of bromomethane onto the exterior surface of aluminum nitride, boron nitride, carbon, and silicon carbide nanotubes: a PBC-DFT, NBO, and QTAIM study. Comput Theor Chem. https:\/\/doi.org\/10.1016\/j.comptc.2018.10.001","journal-title":"Comput Theor Chem"},{"key":"641_CR13","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2020.113047","author":"HY Abdullah","year":"2020","unstructured":"Abdullah HY (2020) The adsorption of bromochlorodifluoromethane on pristine, Al, Ga, P, and As-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM. Comput Theor Chem. https:\/\/doi.org\/10.1016\/j.comptc.2020.113047","journal-title":"Comput Theor Chem"},{"key":"641_CR14","doi-asserted-by":"publisher","DOI":"10.1002\/slct.201803934","author":"E Nemati-Kande","year":"2019","unstructured":"Nemati-Kande E, Abbasi M, Mohammadi MD (2019) Feasibility of pristine and decorated AlN and SiC nanotubes in sensing of noble gases: a DFT study. ChemSelect. https:\/\/doi.org\/10.1002\/slct.201803934","journal-title":"ChemSelect"},{"key":"641_CR15","doi-asserted-by":"publisher","DOI":"10.1016\/j.diamond.2022.109602","author":"MD Mohammadi","year":"2023","unstructured":"Mohammadi MD, Abdullah HY, Qadir KW, Suvitha A (2023) Theoretical investigation of intermolecular interactions between CNT, SiCNT and SiCGeNT nanomaterials with vinyl chloride molecule: a DFT, NBO, NCI, and QTAIM study. Diam Relat Mater. https:\/\/doi.org\/10.1016\/j.diamond.2022.109602","journal-title":"Diam Relat Mater"},{"key":"641_CR16","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2023.114201","author":"MD Mohammadi","year":"2023","unstructured":"Mohammadi MD, Abbas F, Louis H, Ikenyirimba OJ, Mathias GE, Shafiq F (2023) Advancing optoelectronic performance of organic solar cells: computational modeling of non-fullerene donor based on end-capped triphenyldiamine (TPDA) molecules. Comput Theor Chem. https:\/\/doi.org\/10.1016\/j.comptc.2023.114201","journal-title":"Comput Theor Chem"},{"key":"641_CR17","doi-asserted-by":"publisher","DOI":"10.1016\/j.chphi.2023.100234","author":"MD Mohammadi","year":"2023","unstructured":"Mohammadi MD, Abdullah HY, Louis H, Etim EE, Edet HO, Godfrey OC (2023) Hexachlorobenzene (HCB) adsorption onto the surfaces of C60, C59Si, and C59Ge: insight from DFT, QTAIM, and NCI. Chem Phys Impact. https:\/\/doi.org\/10.1016\/j.chphi.2023.100234","journal-title":"Chem Phys Impact"},{"key":"641_CR18","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2023.12262","author":"MD Mohammadi","year":"2023","unstructured":"Mohammadi MD, Abdullah HY, Louis H, Etim EE, Edet HO (2023) Evaluating the detection potential of C59X fullerenes (X = C, Si, Ge, B, Al, Ga, N, P, and As) for H2SiCl2 molecule. J Mol Liq. https:\/\/doi.org\/10.1016\/j.molliq.2023.12262","journal-title":"J Mol Liq"},{"key":"641_CR19","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpcs.2022.111174","author":"MD Mohammadi","year":"2023","unstructured":"Mohammadi MD, Abbas F, Louis H, Amodu IO (2023) Halides (Cl, F, and Br) encapsulated Ga12As12 nanocages used to improve the cell voltage for enhanced battery performance. J Phys Chem Solids. https:\/\/doi.org\/10.1016\/j.jpcs.2022.111174","journal-title":"J Phys Chem Solids"},{"key":"641_CR20","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2022.113980","author":"MD Mohammadi","year":"2023","unstructured":"Mohammadi MD, Abdullah HY, Biskos G, Bhowmick S (2023) Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes: a density functional theory study. Comput Theor Chem. https:\/\/doi.org\/10.1016\/j.comptc.2022.113980","journal-title":"Comput Theor Chem"},{"key":"641_CR21","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.2c03635","author":"GJ Ogunwale","year":"2023","unstructured":"Ogunwale GJ, Louis H, Unimuke TO, Mathias GE, Owen AE, Edet HO, Enudi OC, Oluwasanmi EO, Adeyinka AS, Doust Mohammadi M (2023) Interaction of 5-fluorouracil on the surfaces of pristine and functionalized Ca12O12 nanocages: an intuition from DFT. ACS Omega. https:\/\/doi.org\/10.1021\/acsomega.2c03635","journal-title":"ACS Omega"},{"key":"641_CR22","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.3c01177","author":"M Doust Mohammadi","year":"2023","unstructured":"Doust Mohammadi M, Louis H, Chukwu UG, Bhowmick S, Rasaki ME, Biskos G (2023) Gas-phase interaction of CO, CO2, H25S, NH3, NO, NO2, and SO2 with Zn12O12 and Zn24 atomic clusters. ACS Omega. https:\/\/doi.org\/10.1021\/acsomega.3c01177","journal-title":"ACS Omega"},{"key":"641_CR23","doi-asserted-by":"publisher","DOI":"10.1080\/07853890.2024.2416604","author":"X Pu","year":"2024","unstructured":"Pu X, Sheng S, Fu Y, Yang Y, Xu G (2024) Construction of circRNA\u2013miRNA\u2013mRNA ceRNA regulatory network and screening of diagnostic targets for tuberculosis. Ann Med. https:\/\/doi.org\/10.1080\/07853890.2024.2416604","journal-title":"Ann Med"},{"key":"641_CR24","doi-asserted-by":"publisher","DOI":"10.34133\/cbsystems.0022","author":"C Zhao","year":"2023","unstructured":"Zhao C, Kang J, Li Y, Wang Y, Tang X, Jiang Z (2023) Carbon-based stimuli-responsive nanomaterials: classification and application. Cyborg Bionic Syst. https:\/\/doi.org\/10.34133\/cbsystems.0022","journal-title":"Cyborg Bionic Syst"},{"key":"641_CR25","doi-asserted-by":"publisher","DOI":"10.1016\/j.jconrel.2024.07.067","author":"X Hao","year":"2024","unstructured":"Hao X, Jiang B, Wu J, Xiang D, Xiong Z, Li C, Li Z, He S, Tu C, Li Z (2024) Nanomaterials for bone metastasis. J Control Release. https:\/\/doi.org\/10.1016\/j.jconrel.2024.07.067","journal-title":"J Control Release"},{"key":"641_CR26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.2c00882","author":"M Zeng","year":"2022","unstructured":"Zeng M, Guo D, Fern\u00e1ndez-Varo G, Zhang X, Fu S, Ju S, Yang H, Liu X, Wang YC, Zeng Y, Casals G (2022) The integration of nanomedicine with traditional Chinese medicine: drug delivery of natural products and other opportunities. Mol Pharm. https:\/\/doi.org\/10.1021\/acs.molpharmaceut.2c00882","journal-title":"Mol Pharm"},{"key":"641_CR27","doi-asserted-by":"publisher","DOI":"10.1016\/j.jdent.2024.105489","author":"J Zhou","year":"2025","unstructured":"Zhou J, Zhou L, Chen ZY, Sun J, Guo XW, Wang HR, Zhang XY, Liu ZR, Liu J, Zhang K, Zhang X (2025) Remineralization and bacterial inhibition of early enamel caries surfaces by carboxymethyl chitosan lysozyme nanogels loaded with antibacterial drugs. J Dent. https:\/\/doi.org\/10.1016\/j.jdent.2024.105489","journal-title":"J Dent"},{"key":"641_CR28","doi-asserted-by":"publisher","DOI":"10.1039\/c0nr00335b","author":"J Wang","year":"2010","unstructured":"Wang J, Lee CH, Yap YK (2010) Recent advancements in boron nitride nanotubes. Nanoscale. https:\/\/doi.org\/10.1039\/c0nr00335b","journal-title":"Nanoscale"},{"key":"641_CR29","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-013-1782-3","author":"E Chigo Anota","year":"2013","unstructured":"Chigo Anota E, Cocoletzi GH (2013) First-principles simulations of the chemical functionalization of (5,5) boron nitride nanotubes. J Mol Model. https:\/\/doi.org\/10.1007\/s00894-013-1782-3","journal-title":"J Mol Model"},{"key":"641_CR30","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2018.12.028","author":"A Mortazavifar","year":"2019","unstructured":"Mortazavifar A, Raissi H, Akbari A (2019) DFT and MD investigations on the functionalized boron nitride nanotube as an effective drug delivery carrier for Carmustine anticancer drug. J Mol Liq. https:\/\/doi.org\/10.1016\/j.molliq.2018.12.028","journal-title":"J Mol Liq"},{"key":"641_CR31","doi-asserted-by":"publisher","DOI":"10.1016\/j.ica.2011.12.040","author":"A Rodr\u00edguez-Di\u00e9guez","year":"2012","unstructured":"Rodr\u00edguez-Di\u00e9guez A, L\u00f3pez-Viseras ME, Perea-Buceta JE, Mota AJ, Colacio E (2012) Synthesis, structure, magnetic properties and DFT calculations of novel bis-(5-tetrazolyl)amine copper(II) complexes. Inorg Chim Acta. https:\/\/doi.org\/10.1016\/j.ica.2011.12.040","journal-title":"Inorg Chim Acta"},{"key":"641_CR32","doi-asserted-by":"publisher","DOI":"10.1002\/adma.200700179","author":"D Golberg","year":"2007","unstructured":"Golberg D, Bando Y, Tang CC, Zhi CY (2007) Boron nitride nanotubes. Adv Mater. https:\/\/doi.org\/10.1002\/adma.200700179","journal-title":"Adv Mater"},{"key":"641_CR33","doi-asserted-by":"publisher","DOI":"10.1021\/ja063653+","author":"X Wu","year":"2006","unstructured":"Wu X, An W, Zeng XC (2006) Chemical functionalization of boron\u2212nitride nanotubes with NH3 and amino functional groups. J Am Chem Soc. https:\/\/doi.org\/10.1021\/ja063653+","journal-title":"J Am Chem Soc"},{"key":"641_CR34","doi-asserted-by":"publisher","DOI":"10.1007\/s40097-020-00359-5","author":"AM Rodrigues","year":"2021","unstructured":"Rodrigues AM, Palheta-J\u00fanior AR, Pinheiro MS, Marinho AM, Chaves-Neto AM, Gester R, Andrade-Filho T (2021) Encapsulation ability of silicon carbide and boron nitride nanotubes for spilanthol molecule. J Nanostruct Chem. https:\/\/doi.org\/10.1007\/s40097-020-00359-5","journal-title":"J Nanostruct Chem"},{"key":"641_CR35","doi-asserted-by":"publisher","DOI":"10.1088\/1361-648X\/ab4007","author":"S Smidstrup","year":"2019","unstructured":"Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstichel B, Stradi D, Khomyakov PA, Vej-Hansen UG, Lee ME, Chill ST, Rasmussen F, Penazzi G, Corsetti F, Ojanper\u00e4 A, Jensen K, Palsgaard MLN, Martinez U, Blom A, Brandbyge M, Stokbro K (2019) QuantumATK: an integrated platform of electronic and atomic-scale modelling tools. J Phys Condens Matter. https:\/\/doi.org\/10.1088\/1361-648X\/ab4007","journal-title":"J Phys Condens Matter"},{"key":"641_CR36","doi-asserted-by":"publisher","unstructured":"Chahar S, Mishra KK, Sharma R (2024) An exploratory study of 2D monolayer MoS2 field effect transistors to exploit low-power and energy-efficient devices: a QuantumATK tool-based approach. IEEE Region 10 Symp (TENSYMP). https:\/\/doi.org\/10.1109\/TENSYMP61132.2024.10752223","DOI":"10.1109\/TENSYMP61132.2024.10752223"},{"key":"641_CR37","doi-asserted-by":"publisher","DOI":"10.1109\/ICNWC57852.2023.10127562","author":"P Venkatramana","year":"2023","unstructured":"Venkatramana P, Nagarajan P, Basha SJ (2023) Design of SB-GNRFET and D-GNRFET using QuantumATK. IEEE Int Conf Netw Commun (ICNWC). https:\/\/doi.org\/10.1109\/ICNWC57852.2023.10127562","journal-title":"IEEE Int Conf Netw Commun (ICNWC)"},{"key":"641_CR38","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2020.107660","author":"R Maleki","year":"2020","unstructured":"Maleki R, Khoshoei A, Ghasemy E, Rashidi A (2020) Molecular insight into the smart functionalized TMC-fullerene nanocarrier in the pH-responsive adsorption and release of anti-cancer drugs. J Mol Graph Model. https:\/\/doi.org\/10.1016\/j.jmgm.2020.107660","journal-title":"J Mol Graph Model"},{"key":"641_CR39","doi-asserted-by":"publisher","DOI":"10.1039\/C5CS00869G","author":"Q Weng","year":"2016","unstructured":"Weng Q, Wang X, Wang X, Bando Y, Golberg D (2016) Functionalized hexagonal boron nitride nanomaterials: emerging properties and applications. Chem Soc Rev. https:\/\/doi.org\/10.1039\/C5CS00869G","journal-title":"Chem Soc Rev"},{"key":"641_CR40","doi-asserted-by":"publisher","DOI":"10.1016\/j.surfin.2023.103337","author":"J Sneha","year":"2023","unstructured":"Sneha J, Hariharan RM, Akash R, Balaji AS, Thiruvadigal DJ, Adharsh U, Abinaya V, Sivasankar KJ (2023) Covalent modification of single-walled boron nitride nanotube (BNNT) with amino acids: Ab initio method. Surf Interfaces. https:\/\/doi.org\/10.1016\/j.surfin.2023.103337","journal-title":"Surf Interfaces"},{"key":"641_CR41","doi-asserted-by":"publisher","DOI":"10.1002\/slct.202501126","author":"J Sneha","year":"2025","unstructured":"Sneha. J, K. Janani Sivasankar, Abinaya. V, D. John Thiruvadigal A DFT Investigation on Functionalized Boron Nitride Nanotubes with Non-Essential Amino Acids for Targeted Cancer Drug Delivery of Allicin. ChemistrySelect. https:\/\/doi.org\/10.1002\/slct.202501126","journal-title":"ChemistrySelect"},{"key":"641_CR42","doi-asserted-by":"publisher","unstructured":"Singh YT, Chettri B, Banik A, Obodo KO, Rai DP (2021) Carbon and Boron Nitride nanostructures for Hydrogen storage applications through a theoretical perspective. arXiv. https:\/\/doi.org\/10.48550\/arXiv.2107.13450","DOI":"10.48550\/arXiv.2107.13450"},{"key":"641_CR43","doi-asserted-by":"publisher","DOI":"10.1007\/s13204-012-0124-6","author":"N Saikia","year":"2012","unstructured":"Saikia N, Pati SK, Deka RC (2012) First principles calculation on the structure and electronic properties of BNNTs functionalized with isoniazid drug molecule. Appl Nanosci. https:\/\/doi.org\/10.1007\/s13204-012-0124-6","journal-title":"Appl Nanosci"},{"key":"641_CR44","doi-asserted-by":"publisher","DOI":"10.1016\/j.rinp.2021.104010","author":"Y Li","year":"2021","unstructured":"Li Y, Feng Z, Sun Q, Ma Y, Tang Y, Dai X (2021) Electronic, thermoelectric, transport and optical properties of MoSe2\/BAs van der Waals heterostructures. Results Phys. https:\/\/doi.org\/10.1016\/j.rinp.2021.104010","journal-title":"Results Phys"},{"key":"641_CR45","doi-asserted-by":"publisher","DOI":"10.1038\/sdata.2017.153","author":"AA Emery","year":"2017","unstructured":"Emery AA, Wolverton C (2017) High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO\u2083 perovskites. Sci Data. https:\/\/doi.org\/10.1038\/sdata.2017.153","journal-title":"Sci Data"},{"key":"641_CR46","doi-asserted-by":"publisher","DOI":"10.1016\/j.physe.2019.113914","author":"SM Mozvashi","year":"2020","unstructured":"Mozvashi SM, Vishkayi SI, Tagani MB (2020) Antimonene\/bismuthene vertical van-der waals heterostructure: a computational study. Phys E Low Dimens Syst Nanostruct. https:\/\/doi.org\/10.1016\/j.physe.2019.113914","journal-title":"Phys E Low Dimens Syst Nanostruct"},{"key":"641_CR47","doi-asserted-by":"publisher","DOI":"10.1007\/s11224-012-0129-5","author":"MT Baei","year":"2013","unstructured":"Baei MT, Peyghan AA, Bagheri Z (2013) A density functional theory study on acetylene-functionalized BN nanotubes. Struct Chem. https:\/\/doi.org\/10.1007\/s11224-012-0129-5","journal-title":"Struct Chem"},{"key":"641_CR48","doi-asserted-by":"publisher","DOI":"10.1039\/C5AY02822A","author":"M El Khalifi","year":"2016","unstructured":"El Khalifi M, Duverger E, Gharbi T, Boulahdour H, Picaud F (2016) Theoretical use of boron nitride nanotubes as a perfect container for anticancer molecules. Anal Methods. https:\/\/doi.org\/10.1039\/C5AY02822A","journal-title":"Anal Methods"},{"key":"641_CR49","doi-asserted-by":"publisher","DOI":"10.4236\/jsemat.2015.53017","author":"AA El-Barbary","year":"2015","unstructured":"El-Barbary AA, Eid KM, Kamel MA, Taha HO, Ismail GH (2015) Adsorption of CO, CO2, NO and NO2 on boron nitride nanotubes: DFT study. J Surf Eng Mater Adv Technol. https:\/\/doi.org\/10.4236\/jsemat.2015.53017","journal-title":"J Surf Eng Mater Adv Technol"},{"key":"641_CR50","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2018.02.137","author":"K Janani","year":"2018","unstructured":"Janani K, Thiruvadigal DJ (2018) Adsorption of essential minerals on l-glutamine functionalized zigzag graphene nanoribbon\u2014a first principles DFT study. Appl Surf Sci. https:\/\/doi.org\/10.1016\/j.apsusc.2018.02.137","journal-title":"Appl Surf Sci"},{"key":"641_CR51","doi-asserted-by":"publisher","DOI":"10.1016\/j.mssp.2021.106183","author":"N Yuksel","year":"2022","unstructured":"Yuksel N, Kose A, Fellah MF (2022) A density functional theory study for adsorption and sensing of 5-fluorouracil on Ni-doped boron nitride nanotube. Mater Sci Semicond Process. https:\/\/doi.org\/10.1016\/j.mssp.2021.106183","journal-title":"Mater Sci Semicond Process"},{"key":"641_CR52","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1016\/j.surfin.2023.103262","volume":"26","author":"V Abinaya","year":"2023","unstructured":"Abinaya V, Thiruvadigal DJ, Akash R, Balaji AS, Hariharan RM, Sneha J, Adharsh U, Sivasankar KJ (2023) Chemical modification of aluminum nitride nanotubes (AlNNT) using \u2013OH, C=O, R-SH functional groups: first principles study. Surf Interfaces 26:59. https:\/\/doi.org\/10.1016\/j.surfin.2023.103262","journal-title":"Surf Interfaces"},{"key":"641_CR53","doi-asserted-by":"publisher","DOI":"10.1016\/j.physe.2018.12.012","author":"A Abbasi","year":"2019","unstructured":"Abbasi A (2019) DFT study of the effects of Al\u2013P pair doping on the structural and electronic properties of stanene nanosheets. Phys E Low Dimens Syst Nanostruct. https:\/\/doi.org\/10.1016\/j.physe.2018.12.012","journal-title":"Phys E Low Dimens Syst Nanostruct"},{"key":"641_CR54","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2019.143667","author":"J Kumar","year":"2019","unstructured":"Kumar J, Peramaiya K, Bernaurdshaw N, David JT (2019) Functionalization of zigzag graphene nanoribbon with DNA nucleobases\u2014a DFT study. Appl Surf Sci. https:\/\/doi.org\/10.1016\/j.apsusc.2019.143667","journal-title":"Appl Surf Sci"},{"key":"641_CR55","doi-asserted-by":"publisher","DOI":"10.1039\/d4cp04487h","author":"MR Dooley","year":"2025","unstructured":"Dooley MR, Vyas S (2025) Role of explicit solvation and level of theory in predicting the aqueous reduction potential of carbonate radical anion by DFT. Phys Chem Chem Phys. https:\/\/doi.org\/10.1039\/d4cp04487h","journal-title":"Phys Chem Chem Phys"},{"key":"641_CR56","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2017.12.159","author":"K Janani","year":"2018","unstructured":"Janani K, Thiruvadigal DJ (2018) Density functional study on covalent functionalization of zigzag graphene nanoribbon through l-phenylalanine and boron doping: effective nanocarriers in drug delivery applications. Appl Surf Sci. https:\/\/doi.org\/10.1016\/j.apsusc.2017.12.159","journal-title":"Appl Surf Sci"},{"key":"641_CR57","doi-asserted-by":"publisher","DOI":"10.1016\/j.surfin.2024.105216","author":"V Abinaya","year":"2024","unstructured":"Abinaya V, Sneha J, Akash R, Hariharan RM, Sivasankar KJ, Thiruvadigal DJ (2024) Functionalization of single-walled aluminum nitride nanotube with amino acids using first principles study. Surf Interfaces. https:\/\/doi.org\/10.1016\/j.surfin.2024.105216","journal-title":"Surf Interfaces"},{"key":"641_CR58","doi-asserted-by":"publisher","DOI":"10.2174\/1389557518666181116120145","author":"MN Karimabad","year":"2019","unstructured":"Karimabad MN, Mahmoodi M, Jafarzadeh A, Darekordi A, Hajizadeh MR, Hassanshahi G (2019) Molecular targets, anti-cancer properties and potency of synthetic indole-3-carbinol derivatives. Mini Rev Med Chem. https:\/\/doi.org\/10.2174\/1389557518666181116120145","journal-title":"Mini Rev Med Chem"},{"key":"641_CR59","doi-asserted-by":"publisher","DOI":"10.3390\/ph16020240","author":"F Centofanti","year":"2023","unstructured":"Centofanti F, Buono A, Verboni M, Tomino C, Lucarini S, Duranti A, Pandolfi PP, Novelli G (2023) Synthetic methodologies and therapeutic potential of indole-3-carbinol (I3C) and its derivatives. Pharmaceuticals. https:\/\/doi.org\/10.3390\/ph16020240","journal-title":"Pharmaceuticals"},{"key":"641_CR60","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrep.2023.101492","author":"AS Baez-Gonzalez","year":"2023","unstructured":"Baez-Gonzalez AS, Carrazco-Carrillo JA, Figueroa-Gonzalez G, Quintas-Granados LI, Padilla-Benavides T, Reyes-Hernandez OD (2023) Functional effect of indole-3-carbinol in the viability and invasive properties of cultured cancer cells. Biochem Biophys Rep. https:\/\/doi.org\/10.1016\/j.bbrep.2023.101492","journal-title":"Biochem Biophys Rep"},{"key":"641_CR61","doi-asserted-by":"publisher","DOI":"10.1016\/j.msec.2021.112089","author":"MN Melo","year":"2021","unstructured":"Melo MN, Pereira FM, Rocha MA, Ribeiro JG, Junges A, Monteiro WF, Diz FM, Ligabue RA, Morrone FB, Severino P, Fricks AT (2021) Chitosan and chitosan\/PEG nanoparticles loaded with indole-3-carbinol: characterization, computational study and potential effect on human bladder cancer cells. Mater Sci Eng C Mater Biol Appl. https:\/\/doi.org\/10.1016\/j.msec.2021.112089","journal-title":"Mater Sci Eng C Mater Biol Appl"},{"key":"641_CR62","doi-asserted-by":"publisher","DOI":"10.1166\/jnd.2013.1007","author":"M De Santi","year":"2013","unstructured":"De Santi M, Antonelli A, Menotta M, Sfara C, Serafini S, Lucarini S, Brandi G, Magnani M (2013) Single-walled carbon nanotubes functionalization for the delivery of the water insoluble anticancer agent indole-3-carbinol cyclic. J Nanopharm Drug Deliv. https:\/\/doi.org\/10.1166\/jnd.2013.1007","journal-title":"J Nanopharm Drug Deliv"},{"issue":"3","key":"641_CR63","doi-asserted-by":"publisher","first-page":"1539","DOI":"10.1021\/nn9018762","volume":"4","author":"A Nag","year":"2010","unstructured":"Nag A, Raidongia K, Hembram KP, Datta R, Waghmare UV, Rao CNR (2010) Graphene analogues of BN: novel synthesis and properties. ACS Nano 4(3):1539\u20131544. https:\/\/doi.org\/10.1021\/nn9018762","journal-title":"ACS Nano"},{"issue":"15","key":"641_CR64","doi-asserted-by":"publisher","first-page":"3904","DOI":"10.1039\/D4NA00458B","volume":"6","author":"TQ Huynh","year":"2024","unstructured":"Huynh TQ, Kang M, Kim JG, Ahn S (2024) Facile covalent functionalization of boron nitride nanotubes via coupling reaction. Nanoscale Adv 6(15):3904\u20133910. https:\/\/doi.org\/10.1039\/D4NA00458B","journal-title":"Nanoscale Adv"},{"key":"641_CR65","doi-asserted-by":"publisher","first-page":"161749","DOI":"10.1016\/j.apsusc.2024.161749","volume":"682","author":"TQ Huynh","year":"2025","unstructured":"Huynh TQ, Kim JG, Ahn S (2025) Covalent functionalization of boron nitride nanotubes by radical reagents. Appl Surf Sci 682:161749. https:\/\/doi.org\/10.1016\/j.apsusc.2024.161749","journal-title":"Appl Surf Sci"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-025-00641-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10822-025-00641-0\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-025-00641-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,11,6]],"date-time":"2025-11-06T17:56:12Z","timestamp":1762451772000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10822-025-00641-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,8,22]]},"references-count":65,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2025,12]]}},"alternative-id":["641"],"URL":"https:\/\/doi.org\/10.1007\/s10822-025-00641-0","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,8,22]]},"assertion":[{"value":"6 March 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"17 July 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"22 August 2025","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}},{"value":"We the undersigned declare that this manuscript is original, has not been published before and is not currently being considered for publication elsewhere. We confirm that the manuscript has been read and approved by all named authors and that there are no other persons who satisfied the criteria for authorship but are not listed. We further confirm that the order of authors listed in the manuscript has been approved by all of us. We understand that the Corresponding Author is the sole contact for the Editorial process. He\/she is responsible for communicating with the other authors about progress, submissions or revisions.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethical approval"}}],"article-number":"70"}}