{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,13]],"date-time":"2026-07-13T14:08:25Z","timestamp":1783951705124,"version":"3.55.0"},"reference-count":34,"publisher":"Springer Science and Business Media LLC","issue":"6","license":[{"start":{"date-parts":[[2019,5,17]],"date-time":"2019-05-17T00:00:00Z","timestamp":1558051200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2019,5,17]],"date-time":"2019-05-17T00:00:00Z","timestamp":1558051200000},"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":[[2019,6]]},"DOI":"10.1007\/s00894-019-4048-x","type":"journal-article","created":{"date-parts":[[2019,5,17]],"date-time":"2019-05-17T01:03:56Z","timestamp":1558055036000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":44,"title":["Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN"],"prefix":"10.1007","volume":"25","author":[{"given":"Razieh","family":"Esfandiarpour","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammad Reza","family":"Hosseini","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nasser L.","family":"Hadipour","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0925-2752","authenticated-orcid":false,"given":"Aidin","family":"Bahrami","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2019,5,17]]},"reference":[{"key":"4048_CR1","doi-asserted-by":"publisher","first-page":"666","DOI":"10.1126\/science.1102896","volume":"306","author":"KS Novoselov","year":"2004","unstructured":"Novoselov KS et al (2004) Electric field effect in atomically thin carbon films. Science 306:666\u2013669","journal-title":"Science"},{"key":"4048_CR2","doi-asserted-by":"publisher","first-page":"6589","DOI":"10.1039\/C5TC01354B","volume":"3","author":"M-S Cao","year":"2015","unstructured":"Cao M-S, Wang X-X, Cao W-Q, Yuan J (2015) Ultrathin graphene: electrical properties and highly efficient electromagnetic interference shielding. J Mater Chem C 3:6589\u20136599","journal-title":"J Mater Chem C"},{"key":"4048_CR3","doi-asserted-by":"publisher","first-page":"10453","DOI":"10.1021\/acsnano.5b04680","volume":"9","author":"YH Kim","year":"2015","unstructured":"Kim YH, Kim SJ, Kim Y-J, Shim Y-S, Kim SY, Hong BH, Jang HW (2015) Self-activated transparent all-graphene gas sensor with endurance to humidity and mechanical bending. ACS Nano 9:10453\u201310460","journal-title":"ACS Nano"},{"key":"4048_CR4","doi-asserted-by":"publisher","first-page":"6640","DOI":"10.1002\/smll.201600382","volume":"12","author":"X Li","year":"2016","unstructured":"Li X, Yu J, Wageh S, Al-Ghamdi AA, Xie J (2016) Graphene in photocatalysis: a review. Small 12:6640\u20136696","journal-title":"Small"},{"key":"4048_CR5","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.pmatsci.2014.10.004","volume":"69","author":"S Gadipelli","year":"2015","unstructured":"Gadipelli S, Guo ZX (2015) Graphene-based materials: synthesis and gas sorption, storage and separation. Prog Mater Sci 69:1\u201360","journal-title":"Prog Mater Sci."},{"key":"4048_CR6","doi-asserted-by":"publisher","first-page":"9243","DOI":"10.1016\/j.actbio.2013.08.016","volume":"9","author":"J Liu","year":"2013","unstructured":"Liu J, Cui L, Losic D (2013) Graphene and graphene oxide as new nanocarriers for drug delivery applications. Acta Biomater 9:9243\u20139257","journal-title":"Acta Biomater"},{"key":"4048_CR7","doi-asserted-by":"publisher","first-page":"074315","DOI":"10.1063\/1.4757410","volume":"112","author":"X-L Sheng","year":"2012","unstructured":"Sheng X-L, Cui H-J, Ye F, Yan Q-B, Zheng Q-R, Su G (2012) Octagraphene as a versatile carbon atomic sheet for novel nanotubes, unconventional fullerenes, and hydrogen storage. J Appl Phys 112:074315","journal-title":"J Appl Phys"},{"key":"4048_CR8","doi-asserted-by":"publisher","first-page":"225505","DOI":"10.1103\/PhysRevLett.108.225505","volume":"108","author":"Y Liu","year":"2012","unstructured":"Liu Y, Wang G, Huang Q, Guo L, Chen X (2012) Structural and electronic properties of T graphene: a two-dimensional carbon allotrope with tetrarings. Phys Rev Lett 108:225505","journal-title":"Phys Rev Lett"},{"key":"4048_CR9","doi-asserted-by":"publisher","first-page":"4565","DOI":"10.1021\/nn100758h","volume":"4","author":"MA Hudspeth","year":"2010","unstructured":"Hudspeth MA, Whitman BW, Barone V, Peralta JE (2010) Electronic properties of the biphenylene sheet and its one-dimensional derivatives. ACS Nano 4:4565\u20134570","journal-title":"ACS Nano"},{"key":"4048_CR10","doi-asserted-by":"publisher","first-page":"24976","DOI":"10.1021\/jp5069895","volume":"118","author":"PA Denis","year":"2014","unstructured":"Denis PA (2014) Stability and electronic properties of biphenylene based functionalized nanoribbons and sheets. The J Phys Chem C 118:24976\u201324982. https:\/\/doi.org\/10.1021\/jp5069895","journal-title":"The J Phys Chem C"},{"key":"4048_CR11","doi-asserted-by":"publisher","first-page":"20577","DOI":"10.1021\/acsami.7b04170","volume":"9","author":"D Ferguson","year":"2017","unstructured":"Ferguson D, Searles DJ, Hankel M (2017) Biphenylene and phagraphene as lithium ion battery anode materials. ACS Appl Mater Interfaces 9:20577\u201320584","journal-title":"ACS Appl Mater Interfaces"},{"key":"4048_CR12","doi-asserted-by":"publisher","first-page":"82","DOI":"10.1093\/occmed\/kqh020","volume":"54","author":"T Cummings","year":"2004","unstructured":"Cummings T (2004) The treatment of cyanide poisoning. Occup Med 54:82\u201385","journal-title":"Occup Med"},{"key":"4048_CR13","doi-asserted-by":"publisher","first-page":"313","DOI":"10.1016\/0008-6223(79)90001-0","volume":"17","author":"G Freeman","year":"1979","unstructured":"Freeman G, Reucroft P (1979) Adsorption of HCN and H2O vapor mixtures by activated and impregnated carbons. Carbon 17:313\u2013316","journal-title":"Carbon"},{"key":"4048_CR14","doi-asserted-by":"publisher","first-page":"30852","DOI":"10.1039\/C7CP03941G","volume":"19","author":"J Pang","year":"2017","unstructured":"Pang J et al (2017) DFT coupled with NEGF study of ultra-sensitive HCN and HNC gases detection and distinct I\u2013V response based on phosphorene. Phys Chem Chem Phys 19:30852\u201330860","journal-title":"Phys Chem Chem Phys"},{"key":"4048_CR15","doi-asserted-by":"publisher","first-page":"1320","DOI":"10.1080\/00268976.2018.1426129","volume":"116","author":"A Habibi-Yangjeh","year":"2018","unstructured":"Habibi-Yangjeh A, Basharnavaz H (2018) Adsorption of HCN molecules on Ni, Pd and Pt-doped (7, 0) boron nitride nanotube: a DFT study. Mol Phys 116:1320\u20131327","journal-title":"Mol Phys"},{"key":"4048_CR16","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s11224-013-0230-4","volume":"25","author":"J Beheshtian","year":"2014","unstructured":"Beheshtian J, Peyghan AA, Bagheri Z, Tabar MB (2014) Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes. Struct Chem 25:1\u20137","journal-title":"Struct Chem"},{"key":"4048_CR17","doi-asserted-by":"publisher","first-page":"273","DOI":"10.1007\/s00894-015-2814-y","volume":"21","author":"AS Rad","year":"2015","unstructured":"Rad AS, Zardoost MR, Abedini E (2015) First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations. J Mol Model 21:273","journal-title":"J Mol Model"},{"key":"4048_CR18","doi-asserted-by":"publisher","first-page":"147","DOI":"10.1007\/s11224-017-1013-0","volume":"29","author":"C Tabtimsai","year":"2017","unstructured":"Tabtimsai C, Somtua T, Motongsri T, Wanno B (2017) A DFT study of H2CO and HCN adsorptions on 3d, 4d, and 5d transition metal-doped graphene nanosheets. Struct Chem 29:147\u2013157. https:\/\/doi.org\/10.1007\/s11224-017-1013-0","journal-title":"Struct Chem"},{"key":"4048_CR19","doi-asserted-by":"publisher","first-page":"185504","DOI":"10.1088\/0957-4484\/20\/18\/185504","volume":"20","author":"Y-H Zhang","year":"2009","unstructured":"Zhang Y-H, Chen Y-B, Zhou K-G, Liu C-H, Zeng J, Zhang H-L, Peng Y (2009) Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study. Nanotechnology 20:185504","journal-title":"Nanotechnology"},{"key":"4048_CR20","doi-asserted-by":"publisher","first-page":"2427","DOI":"10.1021\/jp312503h","volume":"117","author":"A Ahmadi Peyghan","year":"2013","unstructured":"Ahmadi Peyghan A, Hadipour NL, Bagheri Z (2013) Effects of Al doping and double-antisite defect on the adsorption of HCN on a BC2N nanotube: density functional theory studies. J Phys Chem C 117:2427\u20132432","journal-title":"J Phys Chem C"},{"key":"4048_CR21","doi-asserted-by":"publisher","first-page":"2214","DOI":"10.1007\/s00894-014-2214-8","volume":"20","author":"M Zhao","year":"2014","unstructured":"Zhao M, Yang F, Xue Y, Xiao D, Guo Y (2014) Adsorption of HCN on reduced graphene oxides: a first\u2013principles study. J Mol Model 20:2214","journal-title":"J Mol Model"},{"key":"4048_CR22","doi-asserted-by":"publisher","first-page":"242","DOI":"10.1007\/s00894-018-3782-9","volume":"24","author":"GK Walia","year":"2018","unstructured":"Walia GK, Randhawa DKK (2018) Density-functional study of hydrogen cyanide adsorption on silicene nanoribbons. J Mol Model 24:242","journal-title":"J Mol Model"},{"key":"4048_CR23","doi-asserted-by":"publisher","first-page":"1347","DOI":"10.1002\/jcc.540141112","volume":"14","author":"MW Schmidt","year":"1993","unstructured":"Schmidt MW et al (1993) General atomic and molecular electronic structure system. J Comput Chem 14:1347\u20131363","journal-title":"J Comput Chem"},{"key":"4048_CR24","doi-asserted-by":"publisher","first-page":"6372","DOI":"10.1021\/ja403162r","volume":"135","author":"P Lazar","year":"2013","unstructured":"Lazar P, Fe K, Jure\u010dka P, Ms K, Otyepkov\u00e1 E, Kr \u0160, Otyepka M (2013) Adsorption of small organic molecules on graphene. J Am Chem Soc 135:6372\u20136377","journal-title":"J Am Chem Soc"},{"key":"4048_CR25","doi-asserted-by":"publisher","first-page":"63","DOI":"10.1016\/j.comptc.2017.03.018","volume":"1108","author":"A Bahrami","year":"2017","unstructured":"Bahrami A, Qarai MB, Hadipour NL (2017) The electronic and structural responses of B12N12 nanocage toward the adsorption of some nonpolar X2 molecules: X=(Li, Be, B, N, O, F, Cl, Br, I): A DFT approach. Comput Theor Chem 1108:63\u201369","journal-title":"Comput Theor Chem"},{"key":"4048_CR26","doi-asserted-by":"crossref","unstructured":"Bader RF (1998) Atoms in molecules. In: Schleyer P v (ed) Encyclopedia of computational chemistry, vol 1. Wiley, Chichester, pp\u00a064\u201386.","DOI":"10.1002\/0470845015.caa012"},{"key":"4048_CR27","doi-asserted-by":"publisher","first-page":"1489","DOI":"10.1002\/jcc.10085","volume":"23","author":"F Biegler-K\u00f6nig","year":"2002","unstructured":"Biegler-K\u00f6nig F, Sch\u00f6nbohm J (2002) Update of the AIM2000-Program for atoms in molecules. J Comput Chem 23:1489\u20131494","journal-title":"J Comput Chem"},{"key":"4048_CR28","doi-asserted-by":"publisher","first-page":"32166","DOI":"10.1039\/c7cp06793c","volume":"19","author":"P Politzer","year":"2017","unstructured":"Politzer P, Murray JS, Clark T, Resnati G (2017) The sigma-hole revisited. Phys Chem Chem Phys 19:32166\u201332178. https:\/\/doi.org\/10.1039\/c7cp06793c","journal-title":"Phys Chem Chem Phys"},{"key":"4048_CR29","doi-asserted-by":"publisher","first-page":"258","DOI":"10.1007\/s00894-005-0265-6","volume":"11","author":"P Politzer","year":"2005","unstructured":"Politzer P, Murray JS, Lane P, Concha MC, Jin P, Peralta-Inga Z (2005) An unusual feature of end-substituted model carbon (6,0) nanotubes. J Mol Model 11:258\u2013264. https:\/\/doi.org\/10.1007\/s00894-005-0265-6","journal-title":"J Mol Model"},{"key":"4048_CR30","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1021\/nl020222q","volume":"3","author":"Z Peralta-Inga","year":"2003","unstructured":"Peralta-Inga Z, Lane P, Murray JS, Boyd S, Grice ME, O\u2019Connor CJ, Politzer P (2003) Characterization of surface electrostatic potentials of some (5, 5) and (n, 1) carbon and boron\/nitrogen model nanotubes. Nano Lett. 3:21\u201328","journal-title":"Nano Lett."},{"key":"4048_CR31","doi-asserted-by":"publisher","first-page":"14570","DOI":"10.1021\/jp4018037","volume":"117","author":"B Supronowicz","year":"2013","unstructured":"Supronowicz B, Mavrandonakis A, Heine T (2013) Interaction of small gases with the unsaturated metal centers of the HKUST-1 metal organic framework. J Phys Chem C 117:14570\u201314578","journal-title":"J Phys Chem C"},{"key":"4048_CR32","doi-asserted-by":"publisher","first-page":"46","DOI":"10.1016\/j.cis.2017.03.007","volume":"243","author":"B Szcz\u0119\u015bniak","year":"2017","unstructured":"Szcz\u0119\u015bniak B, Choma J, Jaroniec M (2017) Gas adsorption properties of graphene-based materials. Adv Colloid Interfac 243:46\u201359","journal-title":"Adv Colloid Interfac"},{"issue":"1","key":"4048_CR33","doi-asserted-by":"publisher","first-page":"65","DOI":"10.3390\/ma9010065","volume":"9","author":"Gerhard M\u00fcller","year":"2016","unstructured":"Muller G, Hackner A, Beer S, Gobel J (2016) Solid-state gas sensors: sensor system challenges in the civil security domain. Materials (Basel) 9(1): pii: E65. https:\/\/doi.org\/10.3390\/ma9010065","journal-title":"Materials"},{"key":"4048_CR34","doi-asserted-by":"publisher","DOI":"10.1515\/9783110424751","volume-title":"Low-dimensional materials and applications","author":"Y Jia","year":"2017","unstructured":"Jia Y, Xu G, Wang X, Press NDI (2017) Low-dimensional materials and applications. De Gruyter, Berlin"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-019-4048-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00894-019-4048-x\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-019-4048-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,9,16]],"date-time":"2023-09-16T17:24:38Z","timestamp":1694885078000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00894-019-4048-x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,5,17]]},"references-count":34,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2019,6]]}},"alternative-id":["4048"],"URL":"https:\/\/doi.org\/10.1007\/s00894-019-4048-x","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,5,17]]},"assertion":[{"value":"26 December 2018","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"24 April 2019","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"17 May 2019","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}],"article-number":"163"}}