{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,3]],"date-time":"2026-07-03T02:19:34Z","timestamp":1783045174226,"version":"3.54.6"},"reference-count":79,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T00:00:00Z","timestamp":1782864000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100005740","name":"Universidad Nacional del Sur","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100005740","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007869","name":"National University of the South General Secretariat of Science and Technology","doi-asserted-by":"publisher","award":["PGI-24\/Q137"],"award-info":[{"award-number":["PGI-24\/Q137"]}],"id":[{"id":"10.13039\/501100007869","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":[[2026,7]]},"DOI":"10.1016\/j.jmgm.2026.109457","type":"journal-article","created":{"date-parts":[[2026,5,25]],"date-time":"2026-05-25T23:47:21Z","timestamp":1779752841000},"page":"109457","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["Hydroxylation effects on the DFT-modeled adsorption of benzene and cyclohexane on hematite"],"prefix":"10.1016","volume":"146","author":[{"given":"Carolina E.","family":"Zubieta","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Luis G.","family":"Aquino-Linarez","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ana","family":"Rossi-Fern\u00e1ndez","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Patricia G.","family":"Belelli","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ricardo M.","family":"Ferullo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2026.109457_bib1","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1016\/0043-1354(92)90114-J","article-title":"Sorption of organics on clay and synthetic humic-clay complexes simulating aquifer processes","volume":"26","author":"Rebhun","year":"1992","journal-title":"Water Res."},{"key":"10.1016\/j.jmgm.2026.109457_bib2","doi-asserted-by":"crossref","first-page":"280","DOI":"10.1016\/j.jhazmat.2016.03.068","article-title":"Selection of oxidant doses for in situ chemical oxidation of soils contaminated by polycyclic aromatic hydrocarbons (PAHs): a review","volume":"312","author":"Ranc","year":"2016","journal-title":"J. Hazard Mater."},{"key":"10.1016\/j.jmgm.2026.109457_bib3","doi-asserted-by":"crossref","first-page":"396","DOI":"10.1038\/s41467-017-00407-9","article-title":"Developing a molecular picture of soil organic matter\u2013mineral interactions by quantifying organo\u2013mineral binding","volume":"8","author":"Newcomb","year":"2017","journal-title":"Nat. Commun."},{"key":"10.1016\/j.jmgm.2026.109457_bib4","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1007\/s11051-005-6931-x","article-title":"Nanoparticulate iron oxide minerals in soils and sediments: unique properties and contaminant scavenging mechanisms","volume":"7","author":"Waychunas","year":"2005","journal-title":"J. Nanopart. Res."},{"key":"10.1016\/j.jmgm.2026.109457_bib5","doi-asserted-by":"crossref","first-page":"282","DOI":"10.1006\/jcis.2001.8133","article-title":"The sorption of anthracene onto goethite and kaolinite in the presence of some benzene carboxylic acids","volume":"247","author":"Angove","year":"2002","journal-title":"J. Colloid Interface Sci."},{"key":"10.1016\/j.jmgm.2026.109457_bib6","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1016\/S1872-5791(09)60013-0","article-title":"Surface adsorption of iron oxide minerals for phenol and dissolved organic matter","volume":"15","author":"Wu","year":"2008","journal-title":"Earth Sci. Front."},{"key":"10.1016\/j.jmgm.2026.109457_bib7","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1002\/etc.5620100403","article-title":"Adsorption of phenol substituted phenols by iron-oxides","volume":"10","author":"McBride","year":"1991","journal-title":"Environ. Toxicol. Chem."},{"key":"10.1016\/j.jmgm.2026.109457_bib8","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/j.jcis.2009.03.041","article-title":"Surface complexation modeling of dual-mode adsorption of organic acids: phthalic acid adsorption onto hematite","volume":"336","author":"Hwang","year":"2009","journal-title":"J. Colloid Interface Sci."},{"key":"10.1016\/j.jmgm.2026.109457_bib9","doi-asserted-by":"crossref","first-page":"49","DOI":"10.1016\/j.colsurfa.2004.11.025","article-title":"Kinetics and adsorption of benzoate and salicylate at the natural hematite-water interface","volume":"254","author":"Das","year":"2005","journal-title":"Colloids Surf. A Physicochem. Eng. Asp."},{"key":"10.1016\/j.jmgm.2026.109457_bib10","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1016\/j.jcis.2013.02.028","article-title":"Adsorption of 3,4-dihydroxybenzoic acid onto hematite surface in aqueous medium: importance of position of phenolic \u2013OH groups and understanding of the same using catechol as an auxiliary model","volume":"398","author":"Saikia","year":"2013","journal-title":"J. Colloid Interface Sci."},{"key":"10.1016\/j.jmgm.2026.109457_bib11","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1016\/j.apcata.2009.07.019","article-title":"An effect of iron(III) oxides crystallinity on their catalytic efficiency and applicability in phenol degradation. A competition between homogeneous and heterogeneous catalysis","volume":"366","author":"Prucek","year":"2009","journal-title":"Appl. Catal., A"},{"key":"10.1016\/j.jmgm.2026.109457_bib12","doi-asserted-by":"crossref","first-page":"334","DOI":"10.1016\/j.cattod.2009.06.014","article-title":"Assessment of Fe2O3\/SiO2 catalysts for the continuous treatment of phenol aqueous solutions in a fixed bed reactor","volume":"149","author":"Botas","year":"2010","journal-title":"Catal. Today"},{"key":"10.1016\/j.jmgm.2026.109457_bib13","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1016\/j.ancr.2016.12.001","article-title":"Sensors based on Ag-loaded hematite (\u03b1-Fe2O3) nanoparticles for methyl mercaptan detection at room temperature","volume":"12","author":"Garc\u00eda","year":"2017","journal-title":"Anal. Chem. Res."},{"key":"10.1016\/j.jmgm.2026.109457_bib14","doi-asserted-by":"crossref","DOI":"10.1088\/0957-4484\/19\/12\/125606","article-title":"Monodisperse hematite porous nanospheres: synthesis, characterization, and applications for gas sensors","volume":"19","author":"Gou","year":"2008","journal-title":"Nanotechnology"},{"key":"10.1016\/j.jmgm.2026.109457_bib15","doi-asserted-by":"crossref","first-page":"472","DOI":"10.1016\/j.jhazmat.2012.10.003","article-title":"Enhanced visible-light induced degradation of benzene on Mg-ferrite\/hematite\/PANI nanospheres: in situ FTIR investigation","volume":"241\u2013242","author":"Shen","year":"2012","journal-title":"J. Hazard Mater."},{"key":"10.1016\/j.jmgm.2026.109457_bib16","doi-asserted-by":"crossref","first-page":"890","DOI":"10.1021\/acs.est.5b04815","article-title":"Oxidation of benzene by persulfate in the presence of Fe(III)- and Mn(IV)-containing oxides: stoichiometric efficiency and transformation products","volume":"50","author":"Liu","year":"2016","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.jmgm.2026.109457_bib17","doi-asserted-by":"crossref","first-page":"3355","DOI":"10.1128\/AEM.71.6.3355-3358.2005","article-title":"Anaerobic degradation of benzene, toluene, ethylbenzene, and o-xylene in sediment-free iron-reducing enrichment cultures","volume":"71","author":"Jahn","year":"2005","journal-title":"Appl. Environ. Microbiol."},{"key":"10.1016\/j.jmgm.2026.109457_bib18","doi-asserted-by":"crossref","first-page":"1502","DOI":"10.1007\/s11426-010-4004-1","article-title":"Chitosan-mediated synthesis of mesoporous \u03b1-Fe2O3 nanoparticles and their applications in catalyzing selective oxidation of cyclohexane","volume":"53","author":"Huang","year":"2010","journal-title":"Sci. China Chem."},{"key":"10.1016\/j.jmgm.2026.109457_bib19","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1016\/j.jcat.2010.06.004","article-title":"Catalytic conversions in green aqueous media: highly efficient biphasic hydrogenation of benzene to cyclohexane catalyzed by Rh\/TPPTS complexes","volume":"274","author":"Vangelis","year":"2010","journal-title":"J. Catal."},{"key":"10.1016\/j.jmgm.2026.109457_bib20","doi-asserted-by":"crossref","DOI":"10.1016\/j.cej.2020.125678","article-title":"Exploiting the \u03c0-bonding for the separation of benzene and cyclohexane in zeolites","volume":"398","author":"Gonz\u00e1lez-Gal\u00e1n","year":"2020","journal-title":"Chem. Eng. J."},{"key":"10.1016\/j.jmgm.2026.109457_bib21","doi-asserted-by":"crossref","first-page":"15386","DOI":"10.1039\/C5CC06128H","article-title":"A p-electron deficient diaminotriazine functionalized MOF for selective sorption of benzene over cyclohexane","volume":"51","author":"Manna","year":"2015","journal-title":"Chem. Commun."},{"key":"10.1016\/j.jmgm.2026.109457_bib22","doi-asserted-by":"crossref","first-page":"13672","DOI":"10.1039\/C4CC03204G","article-title":"A nanoporous Ag(I)-MOF showing unique selective adsorption of benzene among its organic analogues","volume":"50","author":"Cheng","year":"2014","journal-title":"Chem. Commun."},{"key":"10.1016\/j.jmgm.2026.109457_bib23","doi-asserted-by":"crossref","first-page":"257","DOI":"10.1016\/j.cej.2016.04.136","article-title":"Reduction effect of \u03b1-Fe2O3 on carbon deposition and CO oxidation during chemical-looping combustion","volume":"301","author":"Lin","year":"2016","journal-title":"Chem. Eng. J."},{"key":"10.1016\/j.jmgm.2026.109457_bib24","doi-asserted-by":"crossref","DOI":"10.1063\/1.5037847","article-title":"Heterogeneous reactions of SO2 on the hematite (0001) surface","volume":"149","author":"Zhao","year":"2018","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109457_bib25","doi-asserted-by":"crossref","first-page":"26","DOI":"10.1016\/j.fuproc.2013.04.003","article-title":"A density functional theory study on the interaction mechanism between H2S and the \u03b1-Fe2O3(0001) surface","volume":"115","author":"Song","year":"2013","journal-title":"Fuel Process. Technol."},{"key":"10.1016\/j.jmgm.2026.109457_bib26","doi-asserted-by":"crossref","DOI":"10.1039\/C4RA02485K","article-title":"DFT study on the effects of defect and metal doping on the decomposition of H2S on the \u03b1-Fe2O3(0001) surface","volume":"4","author":"Ling","year":"2014","journal-title":"RSC Adv."},{"key":"10.1016\/j.jmgm.2026.109457_bib27","doi-asserted-by":"crossref","DOI":"10.1063\/1.4804999","article-title":"Water adsorption and dissociation on \u03b1-Fe2O3(0001): PBE+U calculations","volume":"138","author":"Nguyen","year":"2013","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109457_bib28","doi-asserted-by":"crossref","first-page":"132","DOI":"10.1016\/j.apenergy.2015.08.118","article-title":"Density functional theory study on the reaction between hematite and methane during chemical looping process","volume":"159","author":"Huang","year":"2015","journal-title":"Appl. Energy"},{"key":"10.1016\/j.jmgm.2026.109457_bib29","doi-asserted-by":"crossref","first-page":"20817","DOI":"10.1021\/acs.jpcc.8b05899","article-title":"Adsorption of surfactants on \u03b1-Fe2O3(0001): a density functional theory study","volume":"122","author":"Gattinoni","year":"2018","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2026.109457_bib30","doi-asserted-by":"crossref","DOI":"10.1063\/5.0038412","article-title":"(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state","volume":"154","author":"Blanck","year":"2021","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109457_bib31","doi-asserted-by":"crossref","first-page":"89","DOI":"10.3390\/min4010089","article-title":"A density functional theory study of the adsorption of benzene on hematite (\u03b1-Fe2O3) surfaces","volume":"4","author":"Dzade","year":"2014","journal-title":"Minerals"},{"key":"10.1016\/j.jmgm.2026.109457_bib32","doi-asserted-by":"crossref","first-page":"23139","DOI":"10.1039\/C6CP00346J","article-title":"Van der Waals density functionals applied to corundum-type sesquioxides: bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces","volume":"18","author":"Dabaghmanesh","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109457_bib33","article-title":"Adsorption and C\u2013C bond cleavage of benzene on hematite \u03b1-Fe2O3 surfaces: a DFT mechanistic study","volume":"14","author":"Huang","year":"2024","journal-title":"Sci. Rep."},{"issue":"1\u20138","key":"10.1016\/j.jmgm.2026.109457_bib34","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0167-5729(01)00020-6","article-title":"The interaction of water with solid surfaces: fundamental aspects revisited","volume":"46","author":"Henderson","year":"2002","journal-title":"Surf. Sci. Rep."},{"key":"10.1016\/j.jmgm.2026.109457_bib35","doi-asserted-by":"crossref","DOI":"10.1063\/1.5020358","article-title":"Initial water adsorption on hematite (\u03b1-Fe2O3) (0001): a DFT + U study","volume":"148","author":"Wang","year":"2018","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109457_bib36","article-title":"Effect of environmental temperature and humidity on different metal oxide gas sensors at various gas concentration levels","volume":"864","author":"Abdullah","year":"2020","journal-title":"IOP Conf. Ser. Mater. Sci. Eng."},{"key":"10.1016\/j.jmgm.2026.109457_bib37","doi-asserted-by":"crossref","first-page":"4175","DOI":"10.3390\/ma18174175","article-title":"The effect of H2O and CO2 on the adsorption behavior of H2 and CO on hematite","volume":"18","author":"Mao","year":"2025","journal-title":"Materials"},{"key":"10.1016\/j.jmgm.2026.109457_bib38","doi-asserted-by":"crossref","DOI":"10.1088\/0953-8984\/22\/2\/022201","article-title":"Chemical accuracy for the van der Waals density functional","volume":"22","author":"Klime\u0161","year":"2010","journal-title":"J. Phys. Condens. Matter"},{"key":"10.1016\/j.jmgm.2026.109457_bib39","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevB.83.195131","article-title":"Van der Waals density functionals applied to solid","volume":"83","author":"Klime\u0161","year":"2011","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.jmgm.2026.109457_bib40","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevLett.92.246401","article-title":"Van der Waals Density Functional for General Geometries","volume":"92","author":"Dion","year":"2004","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.jmgm.2026.109457_bib41","doi-asserted-by":"crossref","DOI":"10.1063\/1.4866175","article-title":"Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces","volume":"140","author":"Carrasco","year":"2014","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109457_bib42","doi-asserted-by":"crossref","first-page":"6671","DOI":"10.1103\/PhysRevB.46.6671","article-title":"Atoms, molecules, solids, and surfaces: applications of thegeneralized gradient approximation for exchange and correlation","volume":"46","author":"Perdew","year":"1992","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.jmgm.2026.109457_bib43","doi-asserted-by":"crossref","first-page":"591","DOI":"10.1002\/pssa.2210410232","article-title":"Electrical conductivity of \u03b1-Fe2O3","volume":"41","author":"Mochizuki","year":"1977","journal-title":"Phys. Status Solidi A"},{"key":"10.1016\/j.jmgm.2026.109457_bib44","doi-asserted-by":"crossref","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","article-title":"Ab initio molecular dynamics for liquid metals","volume":"47","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.jmgm.2026.109457_bib45","doi-asserted-by":"crossref","first-page":"13115","DOI":"10.1103\/PhysRevB.48.13115","article-title":"Ab initio molecular dynamics for open-shell transition metals","volume":"48","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.jmgm.2026.109457_bib46","doi-asserted-by":"crossref","first-page":"14251","DOI":"10.1103\/PhysRevB.49.14251","article-title":"Ab initio molecular-dynamics simulation of the liquid-metal\u2013amorphous-semiconductor transition in germanium","volume":"49","author":"Kresse","year":"1994","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.jmgm.2026.109457_bib47","series-title":"The Iron Oxides: Structure, Properties, Reactions, Occurrences, and Uses","author":"Cornell","year":"2003"},{"key":"10.1016\/j.jmgm.2026.109457_bib48","doi-asserted-by":"crossref","unstructured":"L.W. Finger, R.M. Hazen, Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 Kbars, 1980. J. Appl. Phys. 51, 5362. https:\/\/doi.org\/10.1063\/1.327451.","DOI":"10.1063\/1.327451"},{"key":"10.1016\/j.jmgm.2026.109457_bib49","first-page":"2386","article-title":"A study of hyperfine interactions in the system (Fe1\u2212xRhx)2O3 using the mossbauer effect (bonding parameters)","volume":"4","author":"Coey","year":"1971","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.jmgm.2026.109457_bib50","doi-asserted-by":"crossref","first-page":"L785","DOI":"10.1016\/S0039-6028(99)00766-9","article-title":"Fe termination for \u03b1-Fe2O3(0001) as grown by oxygen-plasma-assisted molecular beam epitaxy","volume":"439","author":"Chambers","year":"1999","journal-title":"Surf. Sci. Lett."},{"key":"10.1016\/j.jmgm.2026.109457_bib51","doi-asserted-by":"crossref","first-page":"276","DOI":"10.1016\/S0039-6028(99)00200-9","article-title":"Surface structure of MBE-grown \u03b1-Fe2O3(0001) by intermediate-energy X-ray photoelectron diffraction","volume":"425","author":"Thevuthasana","year":"1999","journal-title":"Surf. Sci."},{"key":"10.1016\/j.jmgm.2026.109457_bib52","doi-asserted-by":"crossref","first-page":"4919","DOI":"10.1021\/acs.jpcc.5b12144","article-title":"Surface-specific DFT+U approach applied to \u03b1-Fe2O3(0001)","volume":"120","author":"Huang","year":"2016","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2026.109457_bib53","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1016\/j.susc.2004.04.009","article-title":"On the geometric structure of the (0001) hematite surface","volume":"558","author":"Alvarez-Ram\u00edrez","year":"2004","journal-title":"Surf. Sci."},{"key":"10.1016\/j.jmgm.2026.109457_bib54","doi-asserted-by":"crossref","first-page":"1038","DOI":"10.1103\/PhysRevLett.81.1038","article-title":"The hematite (\u03b1-Fe2O3) (0001) surface: evidence for domains of distinct chemistry","volume":"81","author":"Wang","year":"1998","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.jmgm.2026.109457_bib55","doi-asserted-by":"crossref","DOI":"10.1088\/0953-8984\/21\/13\/134010","article-title":"A LEED analysis of the clean surfaces of \u03b1-Fe2O3(0001) and \u03b1-Cr2O3(0001) bulk single crystals","volume":"21","author":"L\u00fcbbe","year":"2009","journal-title":"J. Phys. Condens. Matter"},{"key":"10.1016\/j.jmgm.2026.109457_bib56","doi-asserted-by":"crossref","first-page":"204","DOI":"10.1016\/j.susc.2004.09.040","article-title":"Structure and reactivity of the hydrated hematite (0001) surface","volume":"573","author":"Trainor","year":"2004","journal-title":"Surf. Sci."},{"key":"10.1016\/j.jmgm.2026.109457_bib57","doi-asserted-by":"crossref","first-page":"13296","DOI":"10.1021\/ja301567f","article-title":"Water oxidation on pure and doped hematite (0001) surfaces: prediction of Co and Ni as effective dopants for electrocatalysis","volume":"134","author":"Liao","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2026.109457_bib58","doi-asserted-by":"crossref","first-page":"2159","DOI":"10.1021\/jp807321e","article-title":"Pb(II) adsorption on isostructural hydrated alumina and Hematite (0001) surfaces: a DFT Study","volume":"113","author":"Mason","year":"2009","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2026.109457_bib59","doi-asserted-by":"crossref","first-page":"1860","DOI":"10.1039\/c2em30355h","article-title":"Comparative DFT study of inner-sphere As(III) complexes on hydrated \u03b1-Fe2O3(0001) surface models","volume":"14","author":"Goffinet","year":"2012","journal-title":"J. Environ. Monit."},{"issue":"37","key":"10.1016\/j.jmgm.2026.109457_bib60","doi-asserted-by":"crossref","first-page":"21483","DOI":"10.1021\/jp506158c","article-title":"Periodic DFT study of benzene adsorption on Pd(100) and Pd(110) at medium and saturation coverage","volume":"1180","author":"Canduela-Rodriguez","year":"2014","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2026.109457_bib61","series-title":"Atoms in Molecules: a Quantum Theory","author":"Bader","year":"1990"},{"key":"10.1016\/j.jmgm.2026.109457_bib62","doi-asserted-by":"crossref","first-page":"1093","DOI":"10.1021\/ct050237r","article-title":"Adsorption of benzene on copper, silver, and gold surfaces","volume":"2","author":"Bili\u0107","year":"2006","journal-title":"J. Chem. Theor. Comput."},{"key":"10.1016\/j.jmgm.2026.109457_bib63","doi-asserted-by":"crossref","first-page":"7069","DOI":"10.1021\/jp312204u","article-title":"Adsorption of hexacyclic C6H6, C6H8, C6H10, and C6H12 on a Mo-Terminated \u03b1-Mo2C (0001) surface","volume":"117","author":"Liu","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2026.109457_bib64","doi-asserted-by":"crossref","first-page":"27604","DOI":"10.1039\/D2RA04742J","article-title":"Modelling the strength of mineral-organic binding: organic molecules on the \u03b1-Al2O3(0001) surface","volume":"12","author":"Ahmad","year":"2022","journal-title":"RSC Adv."},{"key":"10.1016\/j.jmgm.2026.109457_bib65","doi-asserted-by":"crossref","first-page":"6498","DOI":"10.1021\/ja100936w","article-title":"Revealing noncovalent interactions","volume":"132","author":"Johnson","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2026.109457_bib66","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1016\/0021-9517(84)90058-7","article-title":"Fourier transform-infrared study of the adsorption of unsaturated and aromatic hydrocarbons on the surface of \u03b1-Fe203. II. Benzene","volume":"88","author":"Busca","year":"1984","journal-title":"J. Catal."},{"key":"10.1016\/j.jmgm.2026.109457_bib67","doi-asserted-by":"crossref","first-page":"745","DOI":"10.1007\/BF01913533","article-title":"Microcalorimetric and FT-IR spectroscopic study of benzene adsorption on \u03b1-Fe203 and \u03b3-AI203","volume":"29","author":"Rossi","year":"1984","journal-title":"J. Therm. Anal."},{"key":"10.1016\/j.jmgm.2026.109457_bib68","doi-asserted-by":"crossref","DOI":"10.1002\/cphc.202400547","article-title":"Harmonic scale factors of fundamental transitions for dispersion-corrected quantum chemical methods","volume":"25","author":"Tikhonov","year":"2024","journal-title":"ChemPhysChem"},{"issue":"45","key":"10.1016\/j.jmgm.2026.109457_bib69","doi-asserted-by":"crossref","first-page":"9800","DOI":"10.1021\/acs.jpca.9b07886","article-title":"Benchmarking DFT-D dispersion corrections for anharmonic vibrational frequencies and harmonic scaling factors","volume":"123","author":"Hanson-Heine","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.jmgm.2026.109457_bib70","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1039\/tf9646000431","article-title":"Infrared spectra and energy of adsorption of aromatic compounds on silica","volume":"60","author":"Galkin","year":"1964","journal-title":"Trans. Faraday Soc."},{"key":"10.1016\/j.jmgm.2026.109457_bib71","doi-asserted-by":"crossref","first-page":"42","DOI":"10.1021\/la00085a009","article-title":"Adsorption of benzene, toluene, and chlorobenzene on titanium dioxide","volume":"5","author":"Nagao","year":"1989","journal-title":"Langmuir"},{"key":"10.1016\/j.jmgm.2026.109457_bib72","doi-asserted-by":"crossref","first-page":"555","DOI":"10.1016\/0039-6028(81)90408-8","article-title":"Fourier transform infrared studies of cyclohexane and benzene adsorbed on Pt\/Al2O3: evidence for \u03c0- and \u03c3-bonded chemisorbed species","volume":"111","author":"Haaland","year":"1981","journal-title":"Surf. Sci."},{"key":"10.1016\/j.jmgm.2026.109457_bib73","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1016\/0021-9797(74)90299-9","article-title":"Interactions between surface hydroxyls and adsorbed molecules. VI. Perturbed infrared spectra of cyclohexane and Cyclohexane-d12 adsorbed on silica","volume":"49","author":"Low","year":"1974","journal-title":"J. Colloid Interface Sci."},{"key":"10.1016\/j.jmgm.2026.109457_bib74","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1016\/0039-6028(93)90655-4","article-title":"C-H\u22c5\u22c5\u22c5M interactions and orientation changes of cyclohexane on Cu(111): a RAIRS, EELS and LEED study","volume":"289","author":"Raval","year":"1993","journal-title":"Surf. Sci."},{"key":"10.1016\/j.jmgm.2026.109457_bib75","doi-asserted-by":"crossref","first-page":"5849","DOI":"10.1021\/acs.jctc.1c00519","article-title":"Chemically accurate vibrational free energies of adsorption from density functional theory molecular dynamics: alkanes in zeolites","volume":"17","author":"Galimberti","year":"2021","journal-title":"J. Chem. Theor. Comput."},{"issue":"42","key":"10.1016\/j.jmgm.2026.109457_bib76","doi-asserted-by":"crossref","first-page":"11257","DOI":"10.1021\/acs.langmuir.7b02374","article-title":"Adsorption of organic compounds on hematite (\u03b1-Fe2O3) using ReaxFF","volume":"33","author":"Chia","year":"2017","journal-title":"Langmuir"},{"key":"10.1016\/j.jmgm.2026.109457_bib77","doi-asserted-by":"crossref","first-page":"419","DOI":"10.1016\/j.jcis.2007.01.004","article-title":"Sorption of two aromatic acids onto iron oxides: experimental study and modeling","volume":"309","author":"Hanna","year":"2007","journal-title":"J. Colloid Interface Sci."},{"key":"10.1016\/j.jmgm.2026.109457_bib78","doi-asserted-by":"crossref","DOI":"10.1002\/cphc.202100583","article-title":"The effect of pristine and hydroxylated oxide surfaces on the guaiacol HDO process: a DFT study","volume":"23","author":"Morteo-Flores","year":"2022","journal-title":"ChemPhysChem"},{"key":"10.1016\/j.jmgm.2026.109457_bib79","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2022.113991","article-title":"Study of physisorption of aromatic molecules on hydroxylated \u03b1-SiO2 (001) surface using dispersion-corrected density functional theory","volume":"1220","author":"Wang","year":"2023","journal-title":"Comput. Theor. Chem."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S109332632600183X?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S109332632600183X?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,7,3]],"date-time":"2026-07-03T02:00:26Z","timestamp":1783044026000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S109332632600183X"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7]]},"references-count":79,"alternative-id":["S109332632600183X"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109457","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2026,7]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Hydroxylation effects on the DFT-modeled adsorption of benzene and cyclohexane on hematite","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.2026.109457","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":"109457"}}