{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,31]],"date-time":"2026-10-31T05:20:44Z","timestamp":1793424044472,"version":"4.5.0"},"reference-count":43,"publisher":"Springer Science and Business Media LLC","issue":"2","license":[{"start":{"date-parts":[[2021,1,8]],"date-time":"2021-01-08T00:00:00Z","timestamp":1610064000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2021,1,8]],"date-time":"2021-01-08T00:00:00Z","timestamp":1610064000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2021,2]]},"DOI":"10.1007\/s00894-020-04629-5","type":"journal-article","created":{"date-parts":[[2021,1,8]],"date-time":"2021-01-08T04:50:25Z","timestamp":1610081425000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet"],"prefix":"10.1007","volume":"27","author":[{"given":"Jingjing","family":"Yuan","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali","family":"Mohamadi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2021,1,8]]},"reference":[{"key":"4629_CR1","doi-asserted-by":"publisher","first-page":"1107","DOI":"10.1093\/jnci\/82.13.1107","volume":"82","author":"P Skehan","year":"1990","unstructured":"Skehan P, Storeng R, Scudiero D, Monks A, McMahon J, Vistica D, Warren JT, Bokesch H, Kenney S, Boyd MR (1990) New colorimetric cytotoxicity assay for anticancer-drug screening. JNCI: Journal of the National Cancer Institute 82:1107\u20131112","journal-title":"JNCI: Journal of the National Cancer Institute"},{"key":"4629_CR2","first-page":"4313","volume":"54","author":"KD Tew","year":"1994","unstructured":"Tew KD (1994) Glutathione-associated enzymes in anticancer drug resistance. Cancer Res. 54:4313\u20134320","journal-title":"Cancer Res."},{"key":"4629_CR3","doi-asserted-by":"crossref","unstructured":"Chen S, Hassanzadeh-Aghdam M, Ansari R (2018) An analytical model for elastic modulus calculation of SiC whisker-reinforced hybrid metal matrix nanocomposite containing SiC nanoparticles. J Alloys Compd 767:632\u2013641","DOI":"10.1016\/j.jallcom.2018.07.102"},{"key":"4629_CR4","doi-asserted-by":"publisher","first-page":"12962","DOI":"10.1073\/pnas.0504274102","volume":"102","author":"S Dharap","year":"2005","unstructured":"Dharap S, Wang Y, Chandna P, Khandare J, Qiu B, Gunaseelan S, Sinko P, Stein S, Farmanfarmaian A, Minko T (2005) Tumor-specific targeting of an anticancer drug delivery system by LHRH peptide. Proc. Natl. Acad. Sci. 102:12962\u201312967","journal-title":"Proc. Natl. Acad. Sci."},{"key":"4629_CR5","doi-asserted-by":"publisher","first-page":"927","DOI":"10.1016\/j.msec.2016.01.063","volume":"62","author":"K Krukiewicz","year":"2016","unstructured":"Krukiewicz K, Zak JK (2016) Biomaterial-based regional chemotherapy: local anticancer drug delivery to enhance chemotherapy and minimize its side-effects. Mater. Sci. Eng. C 62:927\u2013942","journal-title":"Mater. Sci. Eng. C"},{"key":"4629_CR6","doi-asserted-by":"publisher","first-page":"734542","DOI":"10.1016\/j.aquaculture.2019.734542","volume":"515","author":"F Yang","year":"2020","unstructured":"Yang F, Yang F, Wang G, Kong T, Wang H, Zhang C (2020) Effects of water temperature on tissue depletion of florfenicol and its metabolite florfenicol amine in crucian carp (Carassius auratus gibelio) following multiple oral doses. Aquaculture 515:734542","journal-title":"Aquaculture"},{"key":"4629_CR7","doi-asserted-by":"publisher","first-page":"1010","DOI":"10.1021\/ac00101a033","volume":"67","author":"H Su","year":"1995","unstructured":"Su H, Williams P, Thompson M (1995) Platinum anticancer drug binding to DNA detected by thickness-shear-mode acoustic wave sensor. Anal. Chem. 67:1010\u20131013","journal-title":"Anal. Chem."},{"key":"4629_CR8","doi-asserted-by":"publisher","first-page":"505104","DOI":"10.1088\/0957-4484\/19\/50\/505104","volume":"19","author":"SS Banerjee","year":"2008","unstructured":"Banerjee SS, Chen D-H (2008) Multifunctional pH-sensitive magnetic nanoparticles for simultaneous imaging, sensing and targeted intracellular anticancer drug delivery. Nanotechnology 19:505104","journal-title":"Nanotechnology"},{"key":"4629_CR9","doi-asserted-by":"crossref","unstructured":"Liu L, Li J, Yue F, Yan X, Wang F, Bloszies S, Wang Y (2018) Effects of arbuscular mycorrhizal inoculation and biochar amendment on maize growth, cadmium uptake and soil cadmium speciation in Cd-contaminated soil. Chemosphere 194:495\u2013503","DOI":"10.1016\/j.chemosphere.2017.12.025"},{"key":"4629_CR10","first-page":"185","volume":"38","author":"S Elmi","year":"2019","unstructured":"Elmi S, Foroughi MM, Dehdab M, Shahidi-Zandi M (2019) Computational evaluation of corrosion inhibition of four quinoline derivatives on carbon steel in aqueous phase. Iranian Journal of Chemistry and Chemical Engineering (IJCCE) 38:185\u2013200","journal-title":"Iranian Journal of Chemistry and Chemical Engineering (IJCCE)"},{"key":"4629_CR11","first-page":"39","volume":"37","author":"S Mohajeri","year":"2018","unstructured":"Mohajeri S, Noei M, Salari AA, Hoseini Z, Ahmadaghaei N, Molaei N (2018) Adsorption of phosphine on a BN nanosurface. Iranian Journal of Chemistry and Chemical Engineering (IJCCE) 37:39\u201345","journal-title":"Iranian Journal of Chemistry and Chemical Engineering (IJCCE)"},{"key":"4629_CR12","first-page":"89","volume":"36","author":"S Mohajeri","year":"2017","unstructured":"Mohajeri S, Noei M, Molaei N (2017) Cyanogen, methylacetylene, hydroquinone, ethylacetylene, aniline, pyrrole, and ethanol detection by using BNNT: DFT studies. Iranian Journal of Chemistry and Chemical Engineering (IJCCE) 36:89\u201398","journal-title":"Iranian Journal of Chemistry and Chemical Engineering (IJCCE)"},{"key":"4629_CR13","first-page":"43","volume":"38","author":"S Mohajeri","year":"2019","unstructured":"Mohajeri S, Kamani M, Salari AA, Noei M, Ebrahimikia M, Ahmadaghaei N, Molaei N (2019) Adsorption of aniline toxic gas on a BeO nanotube. Iranian Journal of Chemistry and Chemical Engineering (IJCCE) 38:43\u201348","journal-title":"Iranian Journal of Chemistry and Chemical Engineering (IJCCE)"},{"key":"4629_CR14","doi-asserted-by":"crossref","unstructured":"He L, Liu J, Liu Y, Cui B, Hu B, Wang M, Tian K, Song Y, Wu S, Zhang Z (2019) Titanium dioxide encapsulated carbon-nitride nanosheets derived from MXene and melamine-cyanuric acid composite as a multifunctional electrocatalyst for hydrogen and oxygen evolution reaction and oxygen reduction reaction. Appl Catal B: Environ 248:366\u2013379","DOI":"10.1016\/j.apcatb.2019.02.033"},{"key":"4629_CR15","doi-asserted-by":"crossref","unstructured":"Wang M, Hu M, Hu B, Guo C, Song Y, Jia Q, He L, Zhang Z, Fang S (2019) Bimetallic cerium and ferric oxides nanoparticles embedded within mesoporous carbon matrix: Electrochemical immunosensor for sensitive detection of carbohydrate antigen 19-9. Biosensors and Bioelectronics 135:22\u201329","DOI":"10.1016\/j.bios.2019.04.018"},{"key":"4629_CR16","doi-asserted-by":"publisher","first-page":"734","DOI":"10.1016\/j.apsusc.2018.02.107","volume":"441","author":"V Nagarajan","year":"2018","unstructured":"Nagarajan V, Chandiramouli R (2018) Alcohol molecules adsorption on graphane nanosheets\u2013a first-principles investigation. Appl. Surf. Sci. 441:734\u2013743","journal-title":"Appl. Surf. Sci."},{"key":"4629_CR17","doi-asserted-by":"crossref","unstructured":"Wang Y, Yao M, Ma R, Yuan Q, Yang D, Cui B, Ma C, Liu M, Hu D (2020) Design strategy of barium titanate\/polyvinylidene fluoride-based nanocomposite films for high energy storage. J Mater Chem A 8:884\u2013917","DOI":"10.1039\/C9TA11527G"},{"key":"4629_CR18","doi-asserted-by":"publisher","first-page":"265","DOI":"10.1166\/nnl.2019.2869","volume":"11","author":"Y Zhang","year":"2019","unstructured":"Zhang Y, Guo Y, Zhou G, Wang J (2019) Telomere length and biological aging in atherosclerosis. Nanosci Nanotechnol Lett 11:265\u2013272","journal-title":"Nanosci Nanotechnol Lett"},{"key":"4629_CR19","doi-asserted-by":"crossref","unstructured":"Chen R, Shi R, Zhou M, Sun J, Jiang F, Fu C, Feng S, Wang C, Teng G (2019) Additional radiotherapy for superficial esophageal cancer following endoscopic submucosal dissection (ESD): A single center retrospective study. Nanosci Nanotechnol Lett 11:111\u2013117","DOI":"10.1166\/nnl.2019.2859"},{"key":"4629_CR20","doi-asserted-by":"crossref","unstructured":"Patsula V, Borisova T, Kostiv U, Galkin M, Pastukhov A, Hor\u00e1k D (2019) Effect of Fe3O4@ SiO2 nanoparticle diameter on glutamate transport in brain nerve terminals. Nanosci Nanotechnol Lett 11:61\u201369","DOI":"10.1166\/nnl.2019.2853"},{"key":"4629_CR21","doi-asserted-by":"publisher","first-page":"279","DOI":"10.1166\/nnl.2019.2879","volume":"11","author":"X Tian","year":"2019","unstructured":"Tian X, Bai B, Chen Y, Liu Y, Huang R, Li Z, Wu C (2019) An immunoassay method based on chemiluminescence and magnetic nanoparticles for detection of soluble programmed death 1 in cancer patients\u2019 serum. Nanosci Nanotechnol Lett 11:279\u2013285","journal-title":"Nanosci Nanotechnol Lett."},{"key":"4629_CR22","doi-asserted-by":"publisher","first-page":"1436","DOI":"10.1021\/acscentsci.8b00589","volume":"4","author":"S Barraza-Lopez","year":"2018","unstructured":"Barraza-Lopez S, Kaloni TP (2018) Water splits to degrade two-dimensional group-IV monochalcogenides in nanoseconds. ACS central science 4:1436\u20131446","journal-title":"ACS central science"},{"key":"4629_CR23","doi-asserted-by":"publisher","first-page":"3256","DOI":"10.1039\/b922733d","volume":"46","author":"G Li","year":"2010","unstructured":"Li G, Li Y, Liu H, Guo Y, Li Y, Zhu D (2010) Architecture of graphdiyne nanoscale films. Chem. Commun. 46:3256\u20133258","journal-title":"Chem. Commun."},{"key":"4629_CR24","doi-asserted-by":"publisher","first-page":"5260","DOI":"10.1021\/ja5131337","volume":"137","author":"H Qi","year":"2015","unstructured":"Qi H, Yu P, Wang Y, Han G, Liu H, Yi Y, Li Y, Mao L (2015) Graphdiyne oxides as excellent substrate for electroless deposition of Pd clusters with high catalytic activity. J. Am. Chem. Soc. 137:5260\u20135263","journal-title":"J. Am. Chem. Soc."},{"key":"4629_CR25","doi-asserted-by":"publisher","first-page":"4032","DOI":"10.1002\/ange.201800453","volume":"130","author":"N Wang","year":"2018","unstructured":"Wang N, Li X, Tu Z, Zhao F, He J, Guan Z, Huang C, Yi Y, Li Y (2018) Synthesis and electronic structure of boron-graphdiyne with an sp-hybridized carbon skeleton and its application in sodium storage. Angew. Chem. 130:4032\u20134037","journal-title":"Angew. Chem."},{"key":"4629_CR26","doi-asserted-by":"publisher","first-page":"11022","DOI":"10.1039\/C8TA02627K","volume":"6","author":"B Mortazavi","year":"2018","unstructured":"Mortazavi B, Shahrokhi M, Zhuang X, Rabczuk T (2018) Boron\u2013graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li. Na and Ca ion storage, Journal of Materials Chemistry A 6:11022\u201311036","journal-title":"Na and Ca ion storage, Journal of Materials Chemistry A"},{"key":"4629_CR27","doi-asserted-by":"publisher","first-page":"1463","DOI":"10.1002\/jcc.20078","volume":"25","author":"S Grimme","year":"2004","unstructured":"Grimme S (2004) Accurate description of van der Waals complexes by density functional theory including empirical corrections. J. Comput. Chem. 25:1463\u20131473","journal-title":"J. Comput. Chem."},{"key":"4629_CR28","doi-asserted-by":"publisher","first-page":"302","DOI":"10.1016\/j.jallcom.2016.04.015","volume":"679","author":"S Hajlaoui","year":"2016","unstructured":"Hajlaoui S, Chaabane I, Lhoste J, Bulou A, Guidara K (2016) Structural characterization, vibrational spectroscopy accomplished with DFT calculation, thermal and dielectric behaviors in a new organic-inorganic tertrapropylammonium aquapentachlorostannate dihydrate compound. J. Alloys Compd. 679:302\u2013315","journal-title":"J. Alloys Compd."},{"key":"4629_CR29","doi-asserted-by":"publisher","first-page":"275","DOI":"10.1016\/j.jallcom.2016.01.151","volume":"667","author":"\u0130 Muz","year":"2016","unstructured":"Muz \u0130, Ati\u015f M (2016) Boron-doped hydrogenated Al3 clusters: a material for hydrogen storage. J. Alloys Compd. 667:275\u2013281","journal-title":"J. Alloys Compd."},{"key":"4629_CR30","doi-asserted-by":"publisher","first-page":"1347","DOI":"10.1002\/jcc.540141112","volume":"14","author":"MW Schmidt","year":"1993","unstructured":"Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery Jr JA (1993) General atomic and molecular electronic structure system. J. Comput. Chem. 14:1347\u20131363","journal-title":"J. Comput. Chem."},{"key":"4629_CR31","doi-asserted-by":"publisher","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","author":"SF Boys","year":"1970","unstructured":"Boys SF, Bernardi F (1970) The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 19:553\u2013566","journal-title":"Mol. Phys."},{"key":"4629_CR32","doi-asserted-by":"publisher","first-page":"839","DOI":"10.1002\/jcc.20823","volume":"29","author":"NM O'boyle","year":"2008","unstructured":"O'boyle NM, Tenderholt AL, Langner KM (2008) cclib: a library for package-independent computational chemistry algorithms. J. Comput. Chem. 29:839\u2013845","journal-title":"J. Comput. Chem."},{"key":"4629_CR33","doi-asserted-by":"publisher","first-page":"2593","DOI":"10.1021\/nn102472s","volume":"5","author":"M Long","year":"2011","unstructured":"Long M, Tang L, Wang D, Li Y, Shuai Z (2011) Electronic structure and carrier mobility in graphdiyne sheet and nanoribbons: theoretical predictions. ACS Nano 5:2593\u20132600","journal-title":"ACS Nano"},{"key":"4629_CR34","doi-asserted-by":"publisher","first-page":"86","DOI":"10.1016\/j.comptc.2018.01.004","volume":"1125","author":"V Nagarajan","year":"2018","unstructured":"Nagarajan V, Dharani S, Chandiramouli R (2018) Density functional studies on the binding of methanol and ethanol molecules to graphyne nanosheet. Computational and Theoretical Chemistry 1125:86\u201394","journal-title":"Computational and Theoretical Chemistry"},{"key":"4629_CR35","doi-asserted-by":"publisher","first-page":"337","DOI":"10.1016\/j.matchemphys.2017.04.002","volume":"194","author":"AS Rad","year":"2017","unstructured":"Rad AS, Ayub K (2017) Adsorption properties of acetylene and ethylene molecules onto pristine and nickel-decorated Al12N12 nanoclusters. Mater. Chem. Phys. 194:337\u2013344","journal-title":"Mater. Chem. Phys."},{"key":"4629_CR36","doi-asserted-by":"publisher","first-page":"23701","DOI":"10.1021\/jp407132c","volume":"117","author":"H Ullah","year":"2013","unstructured":"Ullah H, Shah A-u-HA, Bilal S, Ayub K (2013) DFT study of polyaniline NH3, CO2, and CO gas sensors: comparison with recent experimental data. The Journal of Physical Chemistry C 117:23701\u201323711","journal-title":"The Journal of Physical Chemistry C"},{"key":"4629_CR37","doi-asserted-by":"publisher","first-page":"5","DOI":"10.1016\/j.inoche.2018.07.041","volume":"96","author":"P Snehha","year":"2018","unstructured":"Snehha P, Nagarajan V, Chandiramouli R (2018) Doped aluminum nanocones as an efficient electron field emitter: a first-principles investigation. Inorg. Chem. Commun. 96:5\u201312","journal-title":"Inorg. Chem. Commun."},{"key":"4629_CR38","doi-asserted-by":"publisher","first-page":"14","DOI":"10.1016\/j.synthmet.2013.03.021","volume":"172","author":"H Ullah","year":"2013","unstructured":"Ullah H, Ayub K, Ullah Z, Hanif M, Nawaz R, Bilal S (2013) Theoretical insight of polypyrrole ammonia gas sensor. Synth. Met. 172:14\u201320","journal-title":"Synth. Met."},{"key":"4629_CR39","doi-asserted-by":"publisher","first-page":"162","DOI":"10.1016\/j.cplett.2018.02.019","volume":"695","author":"V Nagarajan","year":"2018","unstructured":"Nagarajan V, Chandiramouli R (2018) Adsorption behavior of NH3 and NO2 molecules on stanene and stanane nanosheets\u2013a density functional theory study. Chem. Phys. Lett. 695:162\u2013169","journal-title":"Chem. Phys. Lett."},{"key":"4629_CR40","doi-asserted-by":"publisher","first-page":"23361","DOI":"10.1021\/jp505814v","volume":"118","author":"TP Kaloni","year":"2014","unstructured":"Kaloni TP, Schreckenbach G, Freund MS (2014) Large enhancement and tunable band gap in silicene by small organic molecule adsorption. J. Phys. Chem. C 118:23361\u201323367","journal-title":"J. Phys. Chem. C"},{"key":"4629_CR41","doi-asserted-by":"publisher","first-page":"17","DOI":"10.1016\/j.jmgm.2017.08.003","volume":"77","author":"MK Hazrati","year":"2017","unstructured":"Hazrati MK, Javanshir Z, Bagheri Z (2017) B24N24 fullerene as a carrier for 5-fluorouracil anti-cancer drug delivery: DFT studies. J. Mol. Graph. Model. 77:17\u201324","journal-title":"J. Mol. Graph. Model."},{"key":"4629_CR42","doi-asserted-by":"publisher","first-page":"25200","DOI":"10.1021\/jp5058644","volume":"118","author":"TP Kaloni","year":"2014","unstructured":"Kaloni TP (2014) Tuning the structural, electronic, and magnetic properties of germanene by the adsorption of 3d transition metal atoms. J. Phys. Chem. C 118:25200\u201325208","journal-title":"J. Phys. Chem. C"},{"key":"4629_CR43","doi-asserted-by":"publisher","first-page":"4252","DOI":"10.1007\/s10853-017-1880-1","volume":"53","author":"M-H Ri","year":"2018","unstructured":"Ri M-H, Jang Y-M, Ri U-S, Yu C-J, Kim K-I, Kim S-U (2018) Ab initio investigation of adsorption characteristics of bisphosphonates on hydroxyapatite (001) surface. J. Mater. Sci. 53:4252\u20134261","journal-title":"J. Mater. Sci."}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-020-04629-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00894-020-04629-5\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-020-04629-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,2,14]],"date-time":"2021-02-14T14:22:50Z","timestamp":1613312570000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00894-020-04629-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,1,8]]},"references-count":43,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2021,2]]}},"alternative-id":["4629"],"URL":"https:\/\/doi.org\/10.1007\/s00894-020-04629-5","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,1,8]]},"assertion":[{"value":"11 September 2020","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"29 November 2020","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"8 January 2021","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Compliance with ethical standards"}},{"value":"The authors declare that they have no conflict of interest.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}},{"value":"N\/A","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethical approval"}},{"value":"Confirm","order":4,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent to participate"}},{"value":"Confirm","order":5,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent to publish"}},{"value":"N\/A","order":6,"name":"Ethics","group":{"name":"EthicsHeading","label":"Code availability"}}],"article-number":"32"}}