{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,22]],"date-time":"2025-10-22T20:58:03Z","timestamp":1761166683535,"version":"build-2065373602"},"reference-count":53,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2023,3,1]],"date-time":"2023-03-01T00:00:00Z","timestamp":1677628800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2023,3,1]],"date-time":"2023-03-01T00:00:00Z","timestamp":1677628800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2023,3,1]],"date-time":"2023-03-01T00:00:00Z","timestamp":1677628800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2023,3,1]],"date-time":"2023-03-01T00:00:00Z","timestamp":1677628800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,3,1]],"date-time":"2023-03-01T00:00:00Z","timestamp":1677628800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2023,3,1]],"date-time":"2023-03-01T00:00:00Z","timestamp":1677628800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,3,1]],"date-time":"2023-03-01T00:00:00Z","timestamp":1677628800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/100012539","name":"Yazd University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100012539","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005071","name":"Shiraz University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100005071","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":[[2023,3]]},"DOI":"10.1016\/j.jmgm.2022.108400","type":"journal-article","created":{"date-parts":[[2022,12,26]],"date-time":"2022-12-26T23:32:46Z","timestamp":1672097566000},"page":"108400","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":4,"special_numbering":"C","title":["The effect of various partial atomic charges on the bulk and liquid\/vacuum interface properties of iodobenzene derivatives at their melting points"],"prefix":"10.1016","volume":"119","author":[{"given":"Elham","family":"Sookhaki","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6289-3794","authenticated-orcid":false,"given":"Amin Reza","family":"Zolghadr","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mansoor","family":"Namazian","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"year":"2001","series-title":"Energy and Environment: Technological Challenges for the Future","author":"Mori","key":"10.1016\/j.jmgm.2022.108400_bib1"},{"key":"10.1016\/j.jmgm.2022.108400_bib2","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1016\/j.fluid.2013.03.018","article-title":"A method to estimate the enthalpy of formation of organic compounds with chemical accuracy","volume":"348","author":"Hukkerikar","year":"2013","journal-title":"Fluid Phase Equil."},{"key":"10.1016\/j.jmgm.2022.108400_bib3","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.chemphys.2012.02.009","article-title":"Shear viscosity of binary mixtures: the Gay\u2013Berne potential","volume":"400","author":"Khordad","year":"2012","journal-title":"Chem. Phys."},{"key":"10.1016\/j.jmgm.2022.108400_bib4","doi-asserted-by":"crossref","first-page":"5614","DOI":"10.1021\/je1004824","article-title":"Prediction of the enthalpy of vaporization of organic compounds at their normal boiling point with the positional distributive contribution method","volume":"55","author":"Jia","year":"2010","journal-title":"J. Chem. Eng. Data"},{"key":"10.1016\/j.jmgm.2022.108400_bib5","doi-asserted-by":"crossref","first-page":"1181","DOI":"10.1080\/10916466.2018.1465965","article-title":"A New empirical correlation for estimation of vaporization enthalpy of algerian saharan blend petroleum fractions","volume":"36","author":"Belghit","year":"2018","journal-title":"Petrol. Sci. Technol."},{"key":"10.1016\/j.jmgm.2022.108400_bib6","doi-asserted-by":"crossref","first-page":"166","DOI":"10.1016\/j.fluid.2018.06.006","article-title":"Estimation of the enthalpy of vaporization at normal boiling temperature of organic compounds by a new group contribution method","volume":"473","author":"Abdi","year":"2018","journal-title":"Fluid Phase Equil."},{"key":"10.1016\/j.jmgm.2022.108400_bib7","doi-asserted-by":"crossref","first-page":"484","DOI":"10.1016\/j.molliq.2019.03.036","article-title":"Norm indexes for predicting enthalpy of vaporization of organic compounds at the boiling point","volume":"282","author":"Jia","year":"2019","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.jmgm.2022.108400_bib8","doi-asserted-by":"crossref","first-page":"591","DOI":"10.1021\/ie202134z","article-title":"A new group contribution method for prediction of density of pure ionic liquids over a wide range of temperature and pressure","volume":"51","author":"Paduszynski","year":"2012","journal-title":"Ind. Eng. Chem. Res."},{"key":"10.1016\/j.jmgm.2022.108400_bib9","doi-asserted-by":"crossref","first-page":"445","DOI":"10.1088\/0031-9120\/41\/5\/011","article-title":"Measuring liquid density using Archimedes principle","volume":"41","author":"Hughes","year":"2006","journal-title":"Phys. Educ."},{"key":"10.1016\/j.jmgm.2022.108400_bib10","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/j.fluid.2004.06.054","article-title":"A simplified method for calculating saturated liquid densities","volume":"224","author":"Mchaweh","year":"2004","journal-title":"Fluid Phase Equil."},{"key":"10.1016\/j.jmgm.2022.108400_bib11","doi-asserted-by":"crossref","first-page":"3254","DOI":"10.1021\/ie801113x","article-title":"Density of ionic liquids using group contribution and artificial neural networks","volume":"48","author":"Valderrama","year":"2009","journal-title":"Ind. Eng. Chem. Res."},{"key":"10.1016\/j.jmgm.2022.108400_bib12","doi-asserted-by":"crossref","first-page":"282","DOI":"10.1016\/j.ijrefrig.2013.12.007","article-title":"Novel method for prediction of normal boiling point and enthalpy of vaporization at normal boiling point of pure refrigerants: a QSPR approach","volume":"40","author":"Abooali","year":"2014","journal-title":"Int. J. Refrig."},{"key":"10.1016\/j.jmgm.2022.108400_bib13","first-page":"271","article-title":"Semi empirical calculation of intermolecular potentials and transport properties of some binary and ternary industrial refrigerant mixtures","volume":"7","author":"Mohammad-Aghaie","year":"2019","journal-title":"Phys. Chem. Res."},{"key":"10.1016\/j.jmgm.2022.108400_bib14","doi-asserted-by":"crossref","first-page":"58","DOI":"10.1016\/j.fluid.2019.01.016","article-title":"Predicting the viscosity of liquid mixtures consisting of n-alkane, alkylbenzene and cycloalkane species based on molecular description","volume":"48","author":"Nguyen","year":"2019","journal-title":"Fluid Phase Equil."},{"key":"10.1016\/j.jmgm.2022.108400_bib15","doi-asserted-by":"crossref","first-page":"175","DOI":"10.1080\/00986449908912152","article-title":"Estimation of transport properties of liquids","volume":"176","author":"Riazi","year":"1999","journal-title":"Chem. Eng. Commun."},{"key":"10.1016\/j.jmgm.2022.108400_bib16","doi-asserted-by":"crossref","first-page":"2012","DOI":"10.1021\/acs.jcim.0c00083","article-title":"A new machine-learning tool for fast estimation of liquid viscosity. Application to cosmetic oils","volume":"60","author":"Goussard","year":"2020","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jmgm.2022.108400_bib17","doi-asserted-by":"crossref","first-page":"295","DOI":"10.1016\/j.saa.2014.08.137","article-title":"Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, 1H and 13C NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid","volume":"136","author":"Karaca","year":"2015","journal-title":"Spectrochim. Acta Mol. Biomol. Spectrosc."},{"key":"10.1016\/j.jmgm.2022.108400_bib18","doi-asserted-by":"crossref","first-page":"2478","DOI":"10.1021\/acs.chemrev.5b00484","article-title":"The halogen bond","volume":"116","author":"Cavallo","year":"2016","journal-title":"Chem. Rev."},{"key":"10.1016\/j.jmgm.2022.108400_bib19","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1007\/s00894-006-0154-7","article-title":"An overview of halogen bonding","volume":"13","author":"Politzer","year":"2007","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.jmgm.2022.108400_bib20","doi-asserted-by":"crossref","first-page":"7197","DOI":"10.1021\/acs.cgd.0c00866","article-title":"Influence of substituents in the aromatic ring on the strength of halogen bonding in iodobenzene derivatives","volume":"20","author":"Chernysheva","year":"2020","journal-title":"Cryst. Growth Des."},{"key":"10.1016\/j.jmgm.2022.108400_bib21","doi-asserted-by":"crossref","first-page":"2564","DOI":"10.1002\/jcc.21836","article-title":"Molecular mechanical study of halogen bonding in drug discovery","volume":"32","author":"Ibrahim","year":"2011","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2022.108400_bib22","doi-asserted-by":"crossref","first-page":"4253","DOI":"10.1021\/jacs.0c12470","article-title":"Halogen bonding: an underestimated player in Membrane\u2212Ligand interactions","volume":"143","author":"Nunes","year":"2021","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2022.108400_bib23","doi-asserted-by":"crossref","first-page":"3895","DOI":"10.1021\/ct300180w","article-title":"Treatment of halogen bonding in the OPLS-AA force field: application to potent anti-HIV agents","volume":"8","author":"Jorgensen","year":"2012","journal-title":"J. Chem. Theor. Comput."},{"key":"10.1016\/j.jmgm.2022.108400_bib24","doi-asserted-by":"crossref","first-page":"107985","DOI":"10.1016\/j.jmgm.2021.107985","article-title":"A molecular modeling of iodinated organic compounds","volume":"108","author":"Sookhaki","year":"2021","journal-title":"J. Mol. Graph. Model."},{"key":"10.1016\/j.jmgm.2022.108400_bib25","doi-asserted-by":"crossref","first-page":"13877","DOI":"10.1021\/jp065887l","article-title":"On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions","volume":"110","author":"Peterson","year":"2006","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.jmgm.2022.108400_bib26","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1002\/wcms.81","article-title":"The ORCA program system","volume":"2","author":"Neese","year":"2012","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"key":"10.1016\/j.jmgm.2022.108400_bib27","doi-asserted-by":"crossref","first-page":"2204","DOI":"10.1002\/jcc.23049","article-title":"OBGMX: a web-based generator of GROMACS topologies for molecular and periodic systems using the universal force field","volume":"33","author":"Garberoglio","year":"2012","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2022.108400_bib28","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","article-title":"GROMACS: a message-passing parallel molecular dynamics implementation","volume":"91","author":"Berendsen","year":"1995","journal-title":"Comput. Phys. Commun."},{"year":"2003","series-title":"NBO, Version 3.1, 2003","author":"Glendening","key":"10.1016\/j.jmgm.2022.108400_bib29"},{"key":"10.1016\/j.jmgm.2022.108400_bib30","doi-asserted-by":"crossref","first-page":"29493","DOI":"10.1039\/C8CP04500C","article-title":"Confinement of aqueous mixtures of ionic liquids between amorphous TiO2 slit nanopores: electrostatic field induction","volume":"20","author":"Mohammadpour","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmgm.2022.108400_bib31","doi-asserted-by":"crossref","first-page":"22719","DOI":"10.1039\/D0CP03684F","article-title":"New insight into electrosynthesis of ordered TiO2 nanotubes in EG-based electrolyte solutions: combined experimental and computational assessment","volume":"22","author":"Heydari Dokoohaki","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmgm.2022.108400_bib32","doi-asserted-by":"crossref","first-page":"117016","DOI":"10.1016\/j.molliq.2021.117016","article-title":"New insights into adsorption equilibrium of organic pollutant on MnO2 nanorods: experimental and computational studies","volume":"345","author":"Salari","year":"2022","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.jmgm.2022.108400_bib33","doi-asserted-by":"crossref","first-page":"3553","DOI":"10.1063\/1.864116","article-title":"Steepest-descent moment method for three-dimensional magnetohydrodynamic equilibria","volume":"26","author":"Hirshman","year":"1983","journal-title":"Phys. Fluids"},{"key":"10.1016\/j.jmgm.2022.108400_bib34","doi-asserted-by":"crossref","first-page":"14101","DOI":"10.1063\/1.2408420","article-title":"Canonical sampling through velocity rescaling","volume":"126","author":"Bussi","year":"2007","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2022.108400_bib35","doi-asserted-by":"crossref","first-page":"7182","DOI":"10.1063\/1.328693","article-title":"Polymorphic transitions in single crystals: a new molecular dynamics method","volume":"52","author":"Parrinello","year":"1981","journal-title":"J. Appl. Phys."},{"key":"10.1016\/j.jmgm.2022.108400_bib36","doi-asserted-by":"crossref","first-page":"112583","DOI":"10.1016\/j.fluid.2020.112583","article-title":"Vapor-liquid interfacial properties of the system cyclohexane + CO2: experiments, molecular simulation and density gradient theory","volume":"518","author":"Stephan","year":"2020","journal-title":"Fluid Phase Equil."},{"key":"10.1016\/j.jmgm.2022.108400_bib37","doi-asserted-by":"crossref","first-page":"373101","DOI":"10.1088\/0953-8984\/21\/37\/373101","article-title":"Molecular simulation of ionic liquids: current status and future opportunities","volume":"21","author":"Maginn","year":"2009","journal-title":"J. Phys. Condens. Matter"},{"year":"1988","series-title":"Physical Property Prediction in Organic Chemistry","author":"Jochum","key":"10.1016\/j.jmgm.2022.108400_bib38"},{"year":"2008","series-title":"Thermophysical Properties of Chemicals and Hydrocarbons","author":"Yaws","key":"10.1016\/j.jmgm.2022.108400_bib39"},{"key":"10.1016\/j.jmgm.2022.108400_bib40","doi-asserted-by":"crossref","first-page":"K83","DOI":"10.1002\/pssb.2220580163","article-title":"Temperature and phase dependence of positronium lifetimes in halogen substituted benzenes","volume":"58","author":"Thosar","year":"1973","journal-title":"Phys. Status Solidi B"},{"key":"10.1016\/j.jmgm.2022.108400_bib41","doi-asserted-by":"crossref","first-page":"1669","DOI":"10.1021\/acs.jpcb.7b10970","article-title":"Force field benchmark of the TraPPE UA for polar liquids: density, heat of vaporization, dielectric constant, surface tension, volumetric expansion coefficient and isothermal compressibility","volume":"122","author":"N\u00fa\u00f1ez-Rojas","year":"2018","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2022.108400_bib42","doi-asserted-by":"crossref","first-page":"1336","DOI":"10.1021\/ed100691n","article-title":"A closer look at trends in boiling points of hydrides: using an inquiry-based approach to teach intermolecular forces of attraction","volume":"87","author":"Glazier","year":"2010","journal-title":"J. Chem. Educ."},{"key":"10.1016\/j.jmgm.2022.108400_bib43","doi-asserted-by":"crossref","first-page":"10124","DOI":"10.1021\/acs.jpcb.6b07233","article-title":"Improved force field model for the deep eutectic solvent ethaline: reliable physicochemical properties","volume":"120","author":"Ferreira","year":"2016","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2022.108400_bib45","doi-asserted-by":"crossref","first-page":"224508","DOI":"10.1063\/1.3035978","article-title":"Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient","volume":"129","author":"Kowsari","year":"2008","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2022.108400_bib46","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s13738-016-0952-5","article-title":"Glycerol revisited molecular dynamic simulations of structural, dynamical, and thermodynamic properties","volume":"14","author":"Moghaddam","year":"2017","journal-title":"J. Iran. Chem. Soc."},{"key":"10.1016\/j.jmgm.2022.108400_bib47","doi-asserted-by":"crossref","first-page":"116669","DOI":"10.1016\/j.molliq.2021.116669","article-title":"Experimental and computational assessment of the physicochemical properties of choline chloride\/ethylene glycol deep eutectic solvent in 1:2 and 1:3 mole fractions and 298.15\u2013398.15 K","volume":"339","author":"Moradi","year":"2021","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.jmgm.2022.108400_bib48","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1016\/j.molliq.2011.11.016","article-title":"Molecular dynamics simulation studies of some new aspects of structural and dynamical properties of n-butyl formate at varying temperature","volume":"167","author":"Ghatee","year":"2012","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.jmgm.2022.108400_bib49","doi-asserted-by":"crossref","first-page":"158","DOI":"10.1016\/j.ijggc.2015.03.015","article-title":"Carbon dioxide in monoethanolamine: interaction and its effect on structural and dynamic properties by molecular dynamics simulation","volume":"37","author":"Moosavi","year":"2015","journal-title":"Int. J. Greenh. Gas Control"},{"key":"10.1016\/j.jmgm.2022.108400_bib50","doi-asserted-by":"crossref","first-page":"2007","DOI":"10.1021\/ci200217w","article-title":"Travis - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories","volume":"51","author":"Brehm","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jmgm.2022.108400_bib51","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1107\/S205225251303491X","article-title":"Type II halogen\u2026halogen contacts are halogen bonds","volume":"1","author":"Metrangolo","year":"2014","journal-title":"IUCrJ"},{"key":"10.1016\/j.jmgm.2022.108400_bib52","doi-asserted-by":"crossref","first-page":"2962","DOI":"10.1021\/acs.jpcb.7b11996","article-title":"A virtual site OPLS force field for imidazolium-based ionic liquids","volume":"122","author":"Doherty","year":"2018","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2022.108400_bib53","doi-asserted-by":"crossref","first-page":"74707","DOI":"10.1063\/1.3554361","article-title":"The extent of molecular orientation at liquid\/vapor interface of pyridine and its alkyl derivatives by molecular dynamics simulation","volume":"134","author":"Ghatee","year":"2011","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2022.108400_bib54","doi-asserted-by":"crossref","first-page":"1874","DOI":"10.1039\/B313231P","article-title":"Full description of the orientational statistics of molecules near to interfaces. Water at the interface with CCl4","volume":"6","author":"Jedlovszky","year":"2004","journal-title":"Phys. Chem. Chem. Phys."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326322002790?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326322002790?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T21:12:20Z","timestamp":1761081140000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326322002790"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,3]]},"references-count":53,"alternative-id":["S1093326322002790"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2022.108400","relation":{},"ISSN":["1093-3263"],"issn-type":[{"type":"print","value":"1093-3263"}],"subject":[],"published":{"date-parts":[[2023,3]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"The effect of various partial atomic charges on the bulk and liquid\/vacuum interface properties of iodobenzene derivatives at their melting points","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.2022.108400","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2022 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"108400"}}