{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T02:48:14Z","timestamp":1790650094432,"version":"4.1.0"},"reference-count":48,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/100009392","name":"Prince Sattam bin Abdulaziz University","doi-asserted-by":"publisher","award":["2025\/03\/34004"],"award-info":[{"award-number":["2025\/03\/34004"]}],"id":[{"id":"10.13039\/100009392","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2026,5]]},"DOI":"10.1016\/j.jmgm.2026.109299","type":"journal-article","created":{"date-parts":[[2026,1,20]],"date-time":"2026-01-20T07:44:41Z","timestamp":1768895081000},"page":"109299","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":3,"special_numbering":"C","title":["Boron and nitrogen-doped coronene as high-performance sensors for gamma-hydroxybutyrate drug sensing: A DFT\/TD-DFT study"],"prefix":"10.1016","volume":"144","author":[{"given":"Mubarak A.","family":"Alamri","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed","family":"Enneiymy","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yassine","family":"Riadi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali","family":"Altharawi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Taibah","family":"Aldakhil","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bharath Kumar","family":"Chagaleti","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali","family":"Oubella","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Reda A.","family":"Haggam","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2026.109299_bib1","doi-asserted-by":"crossref","first-page":"13","DOI":"10.2147\/SAR.S315720","article-title":"Current insights on the impact of gamma-hydroxybutyrate (GHB) abuse","author":"Tay","year":"2022","journal-title":"Subst. Abuse Rehabil."},{"key":"10.1016\/j.jmgm.2026.109299_bib2","doi-asserted-by":"crossref","DOI":"10.1016\/j.yrtph.2023.105435","article-title":"Gamma-hydroxybutyrate (GHB), 1, 4-butanediol (1, 4BD), and gamma-butyrolactone (GBL) intoxication: a state-of-the-art review","volume":"142","author":"Dufayet","year":"2023","journal-title":"Regul. Toxicol. Pharmacol."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109299_bib3","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1111\/j.1556-4029.2007.00392.x","article-title":"Comparative analysis of gamma\u2010hydroxybutyrate and gamma\u2010hydroxyvalerate using GC\/MS and HPLC","volume":"52","author":"Mercer","year":"2007","journal-title":"J. Forensic Sci."},{"issue":"1\u20104","key":"10.1016\/j.jmgm.2026.109299_bib4","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1002\/biof.5520270111","article-title":"Determination of the illicit drug gamma\u2010hydroxybutyrate (GHB) in human saliva and beverages by 1H NMR analysis","volume":"27","author":"Grootveld","year":"2006","journal-title":"Biofactors"},{"issue":"17","key":"10.1016\/j.jmgm.2026.109299_bib5","doi-asserted-by":"crossref","DOI":"10.1080\/00268976.2022.2108516","article-title":"Synthesis and experimental\/theoretical evaluation of an efficient calix [4] arene based sensor for selective detection of Pt2+ ion","volume":"120","author":"Hadi","year":"2022","journal-title":"Mol. Phys."},{"issue":"12","key":"10.1016\/j.jmgm.2026.109299_bib6","doi-asserted-by":"crossref","first-page":"2781","DOI":"10.1021\/ac0202278","article-title":"Electrochemical sensors","volume":"74","author":"Bakker","year":"2002","journal-title":"Anal. Chem."},{"issue":"7","key":"10.1016\/j.jmgm.2026.109299_bib7","doi-asserted-by":"crossref","first-page":"1730","DOI":"10.1021\/ja00736a028","article-title":"Synthesis of corannulene","volume":"93","author":"Lawton","year":"1971","journal-title":"J. Am. Chem. Soc."},{"issue":"13","key":"10.1016\/j.jmgm.2026.109299_bib8","doi-asserted-by":"crossref","first-page":"2858","DOI":"10.1021\/acs.accounts.1c00207","article-title":"Corannulene: a curved polyarene building block for the construction of functional materials","volume":"54","author":"Stuparu","year":"2021","journal-title":"Accounts Chem. Res."},{"key":"10.1016\/j.jmgm.2026.109299_bib9","article-title":"Surface adsorption of adenine on pristine and B\/N\/O\/P-doped coronene as a biosensing substrate for DNA detection-DFT study","volume":"393","author":"Kumar","year":"2024","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.jmgm.2026.109299_bib10","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmgm.2020.107824","article-title":"Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2","volume":"103","author":"Jadoon","year":"2021","journal-title":"J. Mol. Graph. Model."},{"issue":"33","key":"10.1016\/j.jmgm.2026.109299_bib11","doi-asserted-by":"crossref","DOI":"10.1002\/ange.202509971","article-title":"Internally BN\u2010Doped coronene","volume":"137","author":"Zeng","year":"2025","journal-title":"Angew. Chem."},{"key":"10.1016\/j.jmgm.2026.109299_bib12","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2022.120373","article-title":"Investigation of the adsorption of a DNA based purine derivative on N\/B-doped coronene and coronene by means of DFT and NCI interaction analysis","volume":"367","author":"Al-Otaibi","year":"2022","journal-title":"J. Mol. Liq."},{"issue":"3","key":"10.1016\/j.jmgm.2026.109299_bib13","doi-asserted-by":"crossref","DOI":"10.1002\/adts.202300698","article-title":"Structural and physicochemical properties of carbon doped boron nitride fullerenes: effect of doping level and atomic arrangement","volume":"7","author":"Escobedo\u2010Morales","year":"2024","journal-title":"Adv. Theory Simul."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109299_bib14","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1146\/annurev-physchem-032511-143803","article-title":"Progress in time-dependent density-functional theory","volume":"63","author":"Casida","year":"2012","journal-title":"Annu. Rev. Phys. Chem."},{"key":"10.1016\/j.jmgm.2026.109299_bib15","series-title":"EDULEARN15 Proceedings","first-page":"4366","article-title":"GAUSSVIEW\u00ae as a tool for learning organic chemistry","author":"Garc\u00eda-Valverde","year":"2015"},{"key":"10.1016\/j.jmgm.2026.109299_bib16","first-page":"470","volume":"25p","author":"Frisch","year":"2009"},{"issue":"12","key":"10.1016\/j.jmgm.2026.109299_bib17","doi-asserted-by":"crossref","first-page":"2030","DOI":"10.1021\/ct800252z","article-title":"Implementation and performance of DFT-D with respect to basis set and functional for study of dispersion interactions in nanoscale aromatic hydrocarbons","volume":"4","author":"Peverati","year":"2008","journal-title":"J. Chem. Theor. Comput."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109299_bib18","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1021\/acs.jpca.5b09813","article-title":"A computational study of the interaction and polarization effects of complexes involving molecular graphene and C60 or a nucleobases","volume":"120","author":"Avramopoulos","year":"2016","journal-title":"J. Phys. Chem."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109299_bib19","first-page":"257","article-title":"Conductor-like Polarizable Continuum Model (CPCM) solvation analysis in a N-heterocyclic carbene complex of stannocene","volume":"5","author":"Samavat","year":"2021","journal-title":"Inorg. Chem. Res."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109299_bib20","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/wcms.51","article-title":"Natural bond orbital methods","volume":"2","author":"Glendening","year":"2012","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"key":"10.1016\/j.jmgm.2026.109299_bib21","doi-asserted-by":"crossref","DOI":"10.1016\/j.saa.2019.117827","article-title":"Non-covalent interactions between epinephrine and nitroaromatic compounds: a DFT study","volume":"228","author":"Bandyopadhyay","year":"2020","journal-title":"Spectrochim. Acta Mol. Biomol. Spectrosc."},{"issue":"5","key":"10.1016\/j.jmgm.2026.109299_bib22","doi-asserted-by":"crossref","first-page":"369","DOI":"10.1007\/BF02708340","article-title":"Chemical hardness and density functional theory","volume":"117","author":"Pearson","year":"2005","journal-title":"J. Chem. Sci."},{"key":"10.1016\/j.jmgm.2026.109299_bib23","doi-asserted-by":"crossref","DOI":"10.1016\/j.synthmet.2024.117748","article-title":"Influence of nitrogen exchange in the core-shell structure of naphthalenediimide molecules on the advancement of quantum electronic properties","volume":"309","author":"Hadi","year":"2024","journal-title":"Synth. Met."},{"issue":"7","key":"10.1016\/j.jmgm.2026.109299_bib24","doi-asserted-by":"crossref","first-page":"1358","DOI":"10.1021\/jp0649549","article-title":"Electrophilicity-based charge transfer descriptor","volume":"111","author":"Padmanabhan","year":"2007","journal-title":"J. Phys. Chem."},{"issue":"18","key":"10.1016\/j.jmgm.2026.109299_bib25","doi-asserted-by":"crossref","first-page":"1668","DOI":"10.1080\/08927022.2022.2114600","article-title":"Molecular simulation of a fluorescent sensor of 2-(1-H-benzoimidazole)-N-phenylcarbotiamide for selective detection of Ni2+ in aqueous media","volume":"48","author":"Hadi","year":"2022","journal-title":"Mol. Simul."},{"key":"10.1016\/j.jmgm.2026.109299_bib26","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2022.118750","article-title":"Sensing of carbamazepine by AlN and BN nanoclusters in gas and solvent phases: DFT and TD-DFT calculation","volume":"353","author":"Hoseininezhad-Namin","year":"2022","journal-title":"J. Mol. Liq."},{"issue":"4","key":"10.1016\/j.jmgm.2026.109299_bib27","doi-asserted-by":"crossref","first-page":"575","DOI":"10.1007\/s11082-023-06221-6","article-title":"Computational evaluation of some optical and quantum electronics properties (performance) of an organic molecular switch","volume":"56","author":"Hadi","year":"2024","journal-title":"Opt. Quant. Electron."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109299_bib28","doi-asserted-by":"crossref","DOI":"10.1063\/1.2428291","article-title":"Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction","volume":"126","author":"Sekino","year":"2007","journal-title":"J. Chem. Phys."},{"issue":"12","key":"10.1016\/j.jmgm.2026.109299_bib29","doi-asserted-by":"crossref","first-page":"4025","DOI":"10.1021\/j100012a024","article-title":"An approach to understanding bond length\/bond angle relationships","volume":"99","author":"Shirley","year":"1995","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.jmgm.2026.109299_bib30","first-page":"10815","article-title":"Interpretation of infrared spectra, a practical approach","volume":"12","author":"Coates","year":"2000","journal-title":"Encyclop. Anal. Chem."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109299_bib31","doi-asserted-by":"crossref","first-page":"L99","DOI":"10.1086\/324170","article-title":"Gas-phase infrared spectrum of the coronene cation","volume":"560","author":"Oomens","year":"2001","journal-title":"Astrophys. J."},{"issue":"46","key":"10.1016\/j.jmgm.2026.109299_bib32","doi-asserted-by":"crossref","first-page":"4726","DOI":"10.1002\/adma.200901285","article-title":"Synthesis, structure, and properties of boron- and nitrogen-doped graphene","volume":"21","author":"Panchakarla","year":"2009","journal-title":"Adv. Mater."},{"issue":"5","key":"10.1016\/j.jmgm.2026.109299_bib33","doi-asserted-by":"crossref","first-page":"1752","DOI":"10.1021\/nl803279t","article-title":"Synthesis of N-doped graphene by chemical vapor deposition and its electrical properties","volume":"9","author":"Wei","year":"2009","journal-title":"Nano Lett."},{"issue":"12","key":"10.1016\/j.jmgm.2026.109299_bib34","doi-asserted-by":"crossref","first-page":"1483","DOI":"10.1002\/jcc.540161206","article-title":"Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory","volume":"16","author":"St\u2010Amant","year":"1995","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2026.109299_bib35","doi-asserted-by":"crossref","DOI":"10.1016\/j.diamond.2023.110722","article-title":"The effect of chemically functionalized C60-nanocages as sorbents and sensors for methamphetamine drug: a DFT and QTAIM study","volume":"141","author":"Hadi","year":"2024","journal-title":"Diam. Relat. Mater."},{"key":"10.1016\/j.jmgm.2026.109299_bib36","article-title":"Spectroscopic characteristics, stability, reactivity, and corrosion inhibition of AHPE-dop compounds incorporating (B, Fe, Ga, Ti): a DFT investigation","volume":"3","author":"Azeez","year":"2024","journal-title":"Next Mater."},{"key":"10.1016\/j.jmgm.2026.109299_bib37","doi-asserted-by":"crossref","DOI":"10.1016\/j.comtox.2023.100295","article-title":"An overview of conceptual-DFT based insights into global chemical reactivity of volatile sulfur compounds (VSCs)","volume":"29","author":"Bhatia","year":"2024","journal-title":"Comput. Toxicol."},{"key":"10.1016\/j.jmgm.2026.109299_bib38","article-title":"How to analyse a density of states","volume":"1","author":"Toriyama","year":"2022","journal-title":"Mater. Today Electron."},{"issue":"9","key":"10.1016\/j.jmgm.2026.109299_bib39","doi-asserted-by":"crossref","first-page":"1612","DOI":"10.1021\/ar300075f","article-title":"An orbital rule for electron transport in molecules","volume":"45","author":"Yoshizawa","year":"2012","journal-title":"Accounts Chem. Res."},{"key":"10.1016\/j.jmgm.2026.109299_bib40","doi-asserted-by":"crossref","first-page":"1266","DOI":"10.1016\/j.snb.2015.07.053","article-title":"Experimental and theoretical study: determination of dipole moment of synthesized coumarin\u2013triazole derivatives and application as turn off fluorescence sensor: high sensitivity for iron (III) ions","volume":"220","author":"Joshi","year":"2015","journal-title":"Sensor. Actuator. B Chem."},{"key":"10.1016\/j.jmgm.2026.109299_bib41","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2023.123846","article-title":"Curving the solvatochromic tendency of pyridinium phenolate sensors by increasing their sensitivity to solvent polarizability","volume":"395","author":"Moraga","year":"2024","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.jmgm.2026.109299_bib42","doi-asserted-by":"crossref","first-page":"326","DOI":"10.1016\/j.apsusc.2017.08.048","article-title":"DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: a search for highly sensitive molecular sensor","volume":"427","author":"Aghaei","year":"2018","journal-title":"Appl. Surf. Sci."},{"issue":"4","key":"10.1016\/j.jmgm.2026.109299_bib43","doi-asserted-by":"crossref","first-page":"487","DOI":"10.3390\/ijms17040487","article-title":"Optical absorption spectra and electronic properties of symmetric and asymmetric squaraine dyes for use in DSSC solar cells: DFT and TD-DFT studies","volume":"17","author":"El-Shishtawy","year":"2016","journal-title":"Int. J. Mol. Sci."},{"issue":"11","key":"10.1016\/j.jmgm.2026.109299_bib44","doi-asserted-by":"crossref","first-page":"9095","DOI":"10.1063\/1.1473217","article-title":"Orbital alignment at p-sexiphenyl and coronene\/layered materials interfaces measured with photoemission spectroscopy","volume":"91","author":"Schroeder","year":"2002","journal-title":"J. Appl. Phys."},{"key":"10.1016\/j.jmgm.2026.109299_bib45","doi-asserted-by":"crossref","first-page":"338","DOI":"10.1016\/j.saa.2014.08.153","article-title":"Density functional theory (DFT) and natural bond orbital (NBO) study of vibrational spectra and intramolecular hydrogen bond interaction of l-ornithine\u2013l-aspartate","volume":"136","author":"Li","year":"2015","journal-title":"Spectrochim. Acta Mol. Biomol. Spectrosc."},{"key":"10.1016\/j.jmgm.2026.109299_bib46","doi-asserted-by":"crossref","DOI":"10.1016\/j.mssp.2024.108994","article-title":"A leap forward in the optimization of organic solar cells: DFT-based insights into the design of NDI-based donor-acceptor-donor structures","volume":"185","author":"Hadi","year":"2025","journal-title":"Mater. Sci. Semicond. Process."},{"issue":"11","key":"10.1016\/j.jmgm.2026.109299_bib47","doi-asserted-by":"crossref","first-page":"330","DOI":"10.1007\/s00894-021-04960-5","article-title":"Non-covalent interactions of cysteine onto C60, C59Si, and C59Ge: a DFT study","volume":"27","author":"Doust Mohammadi","year":"2021","journal-title":"J. Mol. Model."},{"issue":"11","key":"10.1016\/j.jmgm.2026.109299_bib48","doi-asserted-by":"crossref","first-page":"3289","DOI":"10.3390\/molecules26113289","article-title":"Electrostatic potential topology for probing molecular structure, bonding and reactivity","volume":"26","author":"Gadre","year":"2021","journal-title":"Molecules"}],"updated-by":[{"DOI":"10.1016\/j.jmgm.2026.109549","type":"erratum","label":"Erratum","source":"publisher","updated":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T00:00:00Z","timestamp":1786924800000}},{"DOI":"10.1016\/j.jmgm.2026.109549","type":"erratum","label":"Erratum","source":"publisher","updated":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000}}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326000252?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326000252?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T12:44:17Z","timestamp":1778589857000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326326000252"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,5]]},"references-count":48,"alternative-id":["S1093326326000252"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109299","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2026,5]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Boron and nitrogen-doped coronene as high-performance sensors for gamma-hydroxybutyrate drug sensing: A DFT\/TD-DFT study","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109299","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109299"}}