{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,9]],"date-time":"2026-05-09T18:29:48Z","timestamp":1778351388758,"version":"3.51.4"},"reference-count":71,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2026,2,15]],"date-time":"2026-02-15T00:00:00Z","timestamp":1771113600000},"content-version":"vor","delay-in-days":14,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,2,1]],"date-time":"2026-02-01T00:00:00Z","timestamp":1769904000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2026,2]]},"abstract":"<jats:p>\n                    This study presents a comprehensive computational investigation of the adsorption and sensing potential of pristine and doped B\n                    <jats:sub>12<\/jats:sub>\n                    N\n                    <jats:sub>12<\/jats:sub>\n                    nanocages B\n                    <jats:sub>12<\/jats:sub>\n                    N\n                    <jats:sub>12<\/jats:sub>\n                    , AlB\n                    <jats:sub>11<\/jats:sub>\n                    N\n                    <jats:sub>12<\/jats:sub>\n                    , and B\n                    <jats:sub>12<\/jats:sub>\n                    N\n                    <jats:sub>11<\/jats:sub>\n                    P toward cyanogen bromide (BrCN), a highly toxic gas. Equilibrium structures of the BrCN complexes are optimized at the\n                    <jats:italic>\u03c9<\/jats:italic>\n                    B97XD\/6\u201031\u2009G (d, p) level, and adsorption energies, thermodynamic parameters (\u0394\n                    <jats:italic>H<\/jats:italic>\n                    , \u0394\n                    <jats:italic>G<\/jats:italic>\n                    ), and electronic descriptors are calculated. Interaction analyses are performed using atoms in molecules, reduced density gradient, molecular electrostatic potential, and electron localization function approaches. The effects of solvents, nonlinear optical properties, and UV\u2013visible spectra are examined under neutral conditions and external static electric fields (SEF, z\u2009+\u20090.01 to z\u2009+\u20090.04\u2009au). Results reveal that BrCN adsorption is strongest on AlB\n                    <jats:sub>11<\/jats:sub>\n                    N\n                    <jats:sub>12<\/jats:sub>\n                    , exhibiting favorable thermodynamics in both gas and aqueous phases, highlighting its potential for realistic sensing applications. While increasing SEF generally reduces adsorption energies, the pristine B\n                    <jats:sub>12<\/jats:sub>\n                    N\n                    <jats:sub>12<\/jats:sub>\n                    complex shows an exception. Reactivity and conductivity analyses indicate a superior electronic response for AlB\n                    <jats:sub>11<\/jats:sub>\n                    N\n                    <jats:sub>12<\/jats:sub>\n                    , with noncovalent interactions, primarily van der Waals forces, governing the binding. Overall, AlB\n                    <jats:sub>11<\/jats:sub>\n                    N\n                    <jats:sub>12<\/jats:sub>\n                    is identified as a promising candidate for the design of selective and sensitive BrCN gas sensors.\n                  <\/jats:p>","DOI":"10.1002\/cphc.202500611","type":"journal-article","created":{"date-parts":[[2026,2,15]],"date-time":"2026-02-15T21:19:16Z","timestamp":1771190356000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Computational Study of Pristine, Al\u2010 and P\u2010Doped B\n                    <sub>12<\/sub>\n                    N\n                    <sub>12<\/sub>\n                    Nanocages for BrCN Adsorption and Detection under Electrostatic Fields Using Density Functional Theory, Time\u2010Dependent\u2010Density Functional Theory, and Reduced Density Gradient"],"prefix":"10.1002","volume":"27","author":[{"given":"Rezvan","family":"Alvand","sequence":"first","affiliation":[{"name":"Department of Chemistry NT.C., Islamic Azad Uinversity  Tehran 1651153511 Iran"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5540-3953","authenticated-orcid":false,"given":"Mahdi","family":"Rezaei\u2010Sameti","sequence":"additional","affiliation":[{"name":"Department of Applied Chemistry Faculty of Science Malayer University  Malayer 6574184621 Iran"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Reza","family":"Rajaie Khorasani","sequence":"additional","affiliation":[{"name":"Department of Chemistry NT.C., Islamic Azad Uinversity  Tehran 1651153511 Iran"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Morteza","family":"Gharib","sequence":"additional","affiliation":[{"name":"Department of Energy and Physics Amirkabir University of Technology  Tehran 158754413 Iran"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2026,2,15]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF01088426"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1056\/NEJM199112193252502"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/ac503401r"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1093\/carcin\/22.9.1413"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.etp.2006.07.001"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2019.02.008"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp0602272"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.stam.2004.03.017"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1088\/1674-0068\/25\/01\/60-64"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/s002160051426"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.0c03730"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.1c01760"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.0c00507"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10450-020-00278-5"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2018.06.077"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.physe.2015.11.038"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.33945\/SAMI\/CHEMM.2020.1.4"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.spmi.2016.08.035"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mejo.2011.10.010"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11051-021-05382-3"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2022.113836"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.solidstatesciences.2017.05.007"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2022.2053121"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtcomm.2020.101681"},{"key":"e_1_2_9_26_1","first-page":"176","volume":"2","author":"Majedi S.","year":"2019","journal-title":"Chem. 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