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To examine substituent effects in pyrene\u2010derived phosphonic acids, we designed six derivatives of (2\u2010(pyren\u20101\u2010yl)ethyl)phosphonic acid (py3) and evaluated their gas\u2010phase electronic structures, reorganization energies, predicted packing motifs, Marcus\u2010Hush hopping descriptors, and adsorption on indium tin oxide (ITO) using density functional theory. Methyl and phenyl substitution increased the calculated intermolecular transfer integrals in the predicted packing models, whereas hydroxy substitution increased molecular polarity and reorganization energy. Adsorption calculations revealed substituent\u2010dependent binding and charge redistribution on pristine and oxygen\u2010deficient ITO. SAM\/ITO DOS\/PDOS analysis further showed that the near\u2010Fermi electronic structure remains predominantly ITO\u2010derived, while oxygen vacancies redistribute spectral weight on neighboring In atoms in a substituent\u2010 and energy\u2010window\u2010dependent manner. DOS\/PDOS calculations for molecule\/FAPbI\n                    <jats:sub>3<\/jats:sub>\n                    (001) adsorption models also revealed distinct changes in near\u2010Fermi spectral weight. Together, these calculations establish a multiscale structure\u2013property picture linking molecular substitution to packing\u2010mediated coupling, ITO adsorption, vacancy\u2010sensitive electronic redistribution, and perovskite interfacial electronic structure. The resulting trends provide theoretical guidance for the design and experimental evaluation of pyrene\u2010derived SAM molecules, while collective monolayer organization remains an additional factor in device operation.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70489","type":"journal-article","created":{"date-parts":[[2026,8,25]],"date-time":"2026-08-25T10:03:52Z","timestamp":1787652232000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical Investigation on Pyrene\u2010Based Self\u2010Assembled Molecules Toward Efficient Interface Performance of Perovskite\/Transparent Electrode"],"prefix":"10.1002","volume":"47","author":[{"given":"Yucheng","family":"Li","sequence":"first","affiliation":[{"name":"State Key Laboratory of Flexible Electronics (LoFE) &amp; Institute of Advanced Materials (IAM), School of Flexible Electronics (Future Technologies) Nanjing Tech University (NanjingTech)  Nanjing Jiangsu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jianbing","family":"Zhu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Flexible Electronics (LoFE) &amp; Institute of Advanced Materials (IAM), School of Flexible Electronics (Future Technologies) Nanjing Tech University (NanjingTech)  Nanjing Jiangsu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhiheng","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Flexible Electronics (LoFE) &amp; Institute of Advanced Materials (IAM), School of Flexible Electronics (Future Technologies) Nanjing Tech University (NanjingTech)  Nanjing Jiangsu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu","family":"Pei","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Flexible Electronics (LoFE) &amp; Institute of Advanced Materials (IAM), School of Flexible Electronics (Future Technologies) Nanjing Tech University (NanjingTech)  Nanjing Jiangsu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lei","family":"Yang","sequence":"additional","affiliation":[{"name":"Centre for Molecular Systems and Organic Devices (CMSOD), Key Laboratory for Organic Electronics and Information Displays &amp; Jiangsu Key Laboratory for Biosensors Institute of Advanced Materials (IAM), Jiangsu National Synergetic Innovation Center for Advanced Materials (SICAM), Nanjing University of Posts &amp; Telecommunications  Nanjing Jiangsu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kui","family":"Xu","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Flexible Electronics (LoFE) &amp; Institute of Advanced Materials (IAM), School of Flexible Electronics (Future Technologies) Nanjing Tech University (NanjingTech)  Nanjing Jiangsu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5662-4208","authenticated-orcid":false,"given":"Xueqin","family":"Ran","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Flexible Electronics (LoFE) &amp; Institute of Advanced Materials (IAM), School of Flexible Electronics (Future Technologies) Nanjing Tech University (NanjingTech)  Nanjing Jiangsu China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9694-4246","authenticated-orcid":false,"given":"Yonghua","family":"Chen","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Flexible Electronics (LoFE) &amp; Institute of Advanced Materials (IAM), School of Flexible Electronics (Future Technologies) Nanjing Tech University (NanjingTech)  Nanjing Jiangsu China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,8,25]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/pip.3919"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202105844"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.201800249"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/nmat4150"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202419375"},{"key":"e_1_2_9_7_1","first-page":"181","article-title":"Determining the Bonding\u2013Degradation Trade\u2010off at Heterointerfaces for Increased Efficiency and Stability of Perovskite Solar Cells","volume":"10","author":"Chen J.","year":"2025","journal-title":"Nature Energy"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.joule.2024.02.015"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202508352"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.joule.2023.09.007"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsenergylett.3c01410"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mseb.2025.118454"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtener.2025.101971"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202203794"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtener.2024.101523"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202400205"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.202202799"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nanoen.2023.109112"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202213939"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1002\/smll.202500983"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cinorg.2023.100031"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202314086"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41563\u2010026\u201002546\u20101"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.surfin.2022.102401"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.nanolett.8b04488"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-024-07712-6"},{"key":"e_1_2_9_27_1","volume-title":"Gaussian 16, Revision a.03","author":"Frisch M. 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