{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,6]],"date-time":"2026-11-06T13:31:21Z","timestamp":1793971881749,"version":"4.8.0"},"reference-count":44,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2027,1,1]],"date-time":"2027-01-01T00:00:00Z","timestamp":1798761600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2027,1]]},"DOI":"10.1016\/j.jmgm.2026.109615","type":"journal-article","created":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T23:46:02Z","timestamp":1791848762000},"page":"109615","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["Unveiling phase-dependent structure-property relationships in cyclohexaphosphane (P6H6) molecular blocks: A DFT and TD-DFT study of electronic structure, optical response, and intermolecular interactions"],"prefix":"10.1016","volume":"150","author":[{"given":"Mohammad","family":"Qasemnazhand","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Farhad","family":"Khoeini","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8560-2630","authenticated-orcid":false,"given":"Ali Ben","family":"Ahmed","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2026.109615_bib1","doi-asserted-by":"crossref","first-page":"4033","DOI":"10.1021\/nn501226z","article-title":"Phosphorene: an unexplored 2D semiconductor with a high hole mobility","volume":"8","author":"Liu","year":"2014","journal-title":"ACS Nano"},{"key":"10.1016\/j.jmgm.2026.109615_bib2","doi-asserted-by":"crossref","first-page":"372","DOI":"10.1038\/nnano.2014.35","article-title":"Black phosphorus field-effect transistors","volume":"9","author":"Li","year":"2014","journal-title":"Nat. Nanotechnol."},{"key":"10.1016\/j.jmgm.2026.109615_bib3","doi-asserted-by":"crossref","DOI":"10.1016\/j.cocom.2025.e01173","article-title":"Electronic properties of two-dimensional phosphorus allotropes using DFT-1\/2","volume":"45","author":"Turij\u00e1n-Clara","year":"2025","journal-title":"Comput. Condens. Matter"},{"key":"10.1016\/j.jmgm.2026.109615_bib4","doi-asserted-by":"crossref","DOI":"10.1038\/s41598-025-21704-0","article-title":"Order-disorder phase transitions of phosphorene and their application to adiabatic quantum computing","volume":"15","author":"Gomrokizadeh","year":"2025","journal-title":"Sci. Rep."},{"key":"10.1016\/j.jmgm.2026.109615_bib5","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevLett.112.176802","article-title":"Semiconducting layered blue phosphorus: a computational study","volume":"112","author":"Zhu","year":"2014","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.jmgm.2026.109615_bib6","doi-asserted-by":"crossref","DOI":"10.1038\/natrevmats.2016.61","article-title":"Phosphorene: from theory to applications","volume":"1","author":"Carvalho","year":"2016","journal-title":"Nat. Rev. Mater."},{"key":"10.1016\/j.jmgm.2026.109615_bib7","doi-asserted-by":"crossref","first-page":"4475","DOI":"10.1038\/ncomms5475","article-title":"High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus","volume":"5","author":"Qiao","year":"2014","journal-title":"Nat. Commun."},{"key":"10.1016\/j.jmgm.2026.109615_bib8","doi-asserted-by":"crossref","first-page":"16515","DOI":"10.1039\/C9NJ02860A","article-title":"Electronic transport properties in the stable phase of a cumulene\/B 7\/cumulene molecular bridge investigated using density functional theory and a tight-binding method","volume":"43","author":"Qasemnazhand","year":"2019","journal-title":"New J. Chem."},{"key":"10.1016\/j.jmgm.2026.109615_bib9","doi-asserted-by":"crossref","first-page":"9590","DOI":"10.1021\/nn503893j","article-title":"Extraordinary photoluminescence and strong Temperature\/angle-dependent raman responses in few-layer phosphorene","volume":"8","author":"Zhang","year":"2014","journal-title":"ACS Nano"},{"key":"10.1016\/j.jmgm.2026.109615_bib10","doi-asserted-by":"crossref","DOI":"10.1016\/j.jpcs.2024.112441","article-title":"Electron transport and quantum phase transitions in cumulene-connected C80H20 fulleryne: DFT and tight-binding studies","volume":"197","author":"Qasemnazhand","year":"2025","journal-title":"J. Phys. Chem. Solid."},{"key":"10.1016\/j.jmgm.2026.109615_bib11","doi-asserted-by":"crossref","first-page":"10788","DOI":"10.1021\/acs.jpcc.9b01587","article-title":"New phosphorene by phase combination with tunable electronic and mechanical properties","volume":"123","author":"Geng","year":"2019","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2026.109615_bib12","doi-asserted-by":"crossref","DOI":"10.1002\/aenm.201702093","article-title":"Applications of phosphorene and black phosphorus in energy conversion and storage devices","volume":"8","author":"Pang","year":"2018","journal-title":"Adv. Energy Mater."},{"key":"10.1016\/j.jmgm.2026.109615_bib13","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevB.90.085402","article-title":"Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene","volume":"90","author":"Peng","year":"2014","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.jmgm.2026.109615_bib14","doi-asserted-by":"crossref","first-page":"2809","DOI":"10.1039\/D4NA00886C","article-title":"Advances in the synthesis and characterization of phosphorene for bandgap tailoring - a comprehensive review","volume":"8","author":"Helal Hossain","year":"2026","journal-title":"Nanoscale Adv."},{"key":"10.1016\/j.jmgm.2026.109615_bib15","article-title":"Black phosphorus nanosheet-based drug delivery system for synergistic photodynamic\/photothermal\/chemotherapy of cancer","volume":"29","author":"Chen","year":"2017","journal-title":"Adv. Mater."},{"key":"10.1016\/j.jmgm.2026.109615_bib16","series-title":"Electrochem. Biosens.","first-page":"45","article-title":"Chapter 3 - surface modification methods for electrochemical biosensors","author":"Sandhyarani","year":"2019"},{"key":"10.1016\/j.jmgm.2026.109615_bib17","article-title":"Tuning transport properties of deformed carbon nanocages by electric field, electrode material, and type of coupling","volume":"28","author":"Qasemnazhand","year":"2023","journal-title":"Mater. Today Chem."},{"key":"10.1016\/j.jmgm.2026.109615_bib18","first-page":"75","article-title":"Research paper: engineering the electronic properties of buckyball fullerene nanostructures through chemical doping: density functional theory approach, Iran","volume":"15","author":"Shiehzadeh","year":"2025","journal-title":"J. Appl. Phys."},{"key":"10.1016\/j.jmgm.2026.109615_bib19","doi-asserted-by":"crossref","DOI":"10.1016\/j.ijhydene.2025.151018","article-title":"Hydrogen adsorption properties of pristine and scandium-decorated B22\u2212 nanobelt: a density functional theory study","volume":"168","author":"Karimi","year":"2025","journal-title":"Int. J. Hydrogen Energy"},{"key":"10.1016\/j.jmgm.2026.109615_bib20","doi-asserted-by":"crossref","DOI":"10.1016\/j.cplett.2023.140326","article-title":"A data mining assisted designing of quinoxaline-based small molecule acceptors for photovoltaic applications and quantum chemical calculations assisted molecular characterization","volume":"813","author":"Mohammedsaleh Katubi","year":"2023","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.jmgm.2026.109615_bib21","doi-asserted-by":"crossref","DOI":"10.1016\/j.commatsci.2024.112984","article-title":"Chemical library generation of polymer acceptors for organic solar cells with higher electron affinity","volume":"239","author":"Alzahrani","year":"2024","journal-title":"Comput. Mater. Sci."},{"key":"10.1016\/j.jmgm.2026.109615_bib22","doi-asserted-by":"crossref","DOI":"10.1016\/j.jpcs.2025.113395","article-title":"Machine learning-driven design of near-infrared absorbing dyes for high-performance photovoltaics","volume":"210","author":"Althagafi","year":"2026","journal-title":"J. Phys. Chem. Solid."},{"key":"10.1016\/j.jmgm.2026.109615_bib23","doi-asserted-by":"crossref","DOI":"10.1016\/j.jphotochem.2024.115457","article-title":"Computational design of new polymers having low exciton binding energy for organic solar cells fabrication: chemical generation and visualization","volume":"450","author":"Alzahrani","year":"2024","journal-title":"J. Photochem. Photobiol. Chem."},{"key":"10.1016\/j.jmgm.2026.109615_bib24","doi-asserted-by":"crossref","DOI":"10.1002\/ente.70542","article-title":"Reconstructing solar materials innovation through data science: a review of opportunities and structural bottlenecks","volume":"14","author":"Katubi","year":"2026","journal-title":"Energy Technol."},{"key":"10.1016\/j.jmgm.2026.109615_bib25","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2022.113724","article-title":"A DFT approach towards therapeutic potential of phosphorene as a novel carrier for the delivery of felodipine (cardiovascular drug)","volume":"1212","author":"Jaffar","year":"2022","journal-title":"Comput. Theor. Chem."},{"key":"10.1016\/j.jmgm.2026.109615_bib26","series-title":"Environ. Energy Storage, Energy Convers. Appl.","first-page":"213","article-title":"12 surface-functionalized nanomaterials for electrochemical sensing of pollutants","author":"Qasemnazhand","year":"2025"},{"key":"10.1016\/j.jmgm.2026.109615_bib27","first-page":"40","article-title":"Graphene based molecular bio-nanosensors to identify the components of DNA","volume":"10","author":"Khishki","year":"2023","journal-title":"Nanomeghyas"},{"key":"10.1016\/j.jmgm.2026.109615_bib28","article-title":"Tunable electronic and optical properties of functionalized silicon nanoclusters: a DFT study for nanomedical applications","volume":"52","author":"Qasemnazhand","year":"2026","journal-title":"Mater. Today Commun."},{"key":"10.1016\/j.jmgm.2026.109615_bib29","first-page":"879","article-title":"Theoretical investigation of using armchair and zigzag carbon nano rings for DNA sequencing based on density functional theory, Iran","volume":"22","author":"Khodaparast Siyahmazgi","year":"2023","journal-title":"J. Phys. Res."},{"key":"10.1016\/j.jmgm.2026.109615_bib30","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1080\/16583655.2021.2021789","article-title":"Drug delivery of carvedilol (cardiovascular drug) using phosphorene as a drug carrier: a DFT study","volume":"16","author":"Rafique","year":"2022","journal-title":"J. Taibah Univ. Sci."},{"key":"10.1016\/j.jmgm.2026.109615_bib31","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.jmgm.2026.109615_bib32","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional thermochemistry. III. The role of exact exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2026.109615_bib33","series-title":"Gaussian 98, Revision A. 7","first-page":"12","author":"Frisch","year":"1998"},{"key":"10.1016\/j.jmgm.2026.109615_bib34","doi-asserted-by":"crossref","first-page":"839","DOI":"10.1002\/jcc.20823","article-title":"cclib: a library for package\u2010independent computational chemistry algorithms","volume":"29","author":"O\u2019boyle","year":"2008","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2026.109615_bib35","doi-asserted-by":"crossref","first-page":"2511","DOI":"10.1038\/s41598-021-82142-2","article-title":"Predicting the new carbon nanocages, fullerynes: a DFT study","volume":"11","author":"Qasemnazhand","year":"2021","journal-title":"Sci. Rep."},{"key":"10.1016\/j.jmgm.2026.109615_bib36","first-page":"42","article-title":"Integrating STEAM with astrobiology: simulating molecular structures to foster inquiry-based learning in high school science","volume":"1","author":"Qasemnazhand","year":"2024","journal-title":"Phys. J. Farhangian Univ."},{"key":"10.1016\/j.jmgm.2026.109615_bib37","doi-asserted-by":"crossref","DOI":"10.1016\/j.cej.2025.171605","article-title":"Magnetic core-shell supported N-rich Ni-based metal organic framework for high-efficiency CO2 capture: experimental and DFT investigations","volume":"527","author":"Naderi","year":"2026","journal-title":"Chem. Eng. J."},{"key":"10.1016\/j.jmgm.2026.109615_bib38","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevB.84.245315","article-title":"Comparison of quantum Monte Carlo with time-dependent and static density-functional theory calculations of diamondoid excitation energies and Stokes shifts","volume":"84","author":"Marsusi","year":"2011","journal-title":"Phys. Rev. B"},{"key":"10.1016\/j.jmgm.2026.109615_bib39","doi-asserted-by":"crossref","DOI":"10.3389\/fphy.2021.691034","article-title":"Optical response of sila-fulleranes in interaction with glycoproteins for environmental monitoring","volume":"9","author":"Qasemnazhand","year":"2021","journal-title":"Front. Phys."},{"key":"10.1016\/j.jmgm.2026.109615_bib40","doi-asserted-by":"crossref","first-page":"2006","DOI":"10.1038\/ncomms3006","article-title":"Quantum nuclear dynamics in the photophysics of diamondoids","volume":"4","author":"Patrick","year":"2013","journal-title":"Nat. Commun."},{"key":"10.1016\/j.jmgm.2026.109615_bib41","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1016\/j.physe.2018.05.010","article-title":"Nuclear dynamic effects on electronic properties of functionalized diamondoids","volume":"103","author":"Marsusi","year":"2018","journal-title":"Phys. E Low Dimen. Syst. Nanostruct."},{"key":"10.1016\/j.jmgm.2026.109615_bib42","article-title":"Fulleryne, a new member of the carbon cages family","author":"Qasemnazhand","year":"2020","journal-title":"Condens. Matter Mater. Sci."},{"key":"10.1016\/j.jmgm.2026.109615_bib43","doi-asserted-by":"crossref","first-page":"6502","DOI":"10.1021\/jp510508y","article-title":"DFT, QTAIM, and NBO study of adsorption of rare gases into and on the surface of sulfur-doped, single-wall carbon nanotubes","volume":"119","author":"Tavakol","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"10.1016\/j.jmgm.2026.109615_bib44","doi-asserted-by":"crossref","first-page":"1922","DOI":"10.1021\/ja983494x","article-title":"Electrophilicity index","volume":"121","author":"Parr","year":"1999","journal-title":"J. Am. Chem. Soc."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326003414?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326003414?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,11,6]],"date-time":"2026-11-06T13:23:13Z","timestamp":1793971393000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326326003414"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2027,1]]},"references-count":44,"alternative-id":["S1093326326003414"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109615","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2027,1]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Unveiling phase-dependent structure-property relationships in cyclohexaphosphane (P6H6) molecular blocks: A DFT and TD-DFT study of electronic structure, optical response, and intermolecular interactions","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.2026.109615","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Published by Elsevier Inc.","name":"copyright","label":"Copyright"}],"article-number":"109615"}}