{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,24]],"date-time":"2026-08-24T17:17:16Z","timestamp":1787591836801,"version":"build-2736575974"},"reference-count":36,"publisher":"Wiley","issue":"24","license":[{"start":{"date-parts":[[2025,10,27]],"date-time":"2025-10-27T00:00:00Z","timestamp":1761523200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100006168","name":"National Nuclear Security Administration","doi-asserted-by":"publisher","award":["DE\u2010NA0003984"],"award-info":[{"award-number":["DE\u2010NA0003984"]}],"id":[{"id":"10.13039\/100006168","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["DMR\u20102204466"],"award-info":[{"award-number":["DMR\u20102204466"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006132","name":"Office of Science","doi-asserted-by":"publisher","award":["DE\u2010AC02\u201005CH11231"],"award-info":[{"award-number":["DE\u2010AC02\u201005CH11231"]}],"id":[{"id":"10.13039\/100006132","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2025,12,16]]},"abstract":"<jats:p>\n                    A computational investigation is presented, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered two\u2010dimensional organic lead bromide perovskites. Materials based on the chiral (R\/S)\u20104\u2010fluoro\u2010\u03b1\u2010methylbenzylammonium (R\/S\u2010FMBA), which have been shown to lead to bright room\u2010temperature circularly polarized luminescence, are contrasted with the similar achiral 4\u2010fluorobenzylammonium (FBA). Using density functional theory (DFT) with van der Waals (vdW) corrections, relaxed structures (compared with X\u2010ray diffraction, XRD) and optical absorption spectra (compared with experiments) are studied, as well as band structure and orbital character of transitions. A Python code is developed and provided to calculate octahedral distortions and compare DFT and XRD results, finding that vdW corrections are important for accuracy and that DFT overestimates octahedral tilt angles. (FMBA)\n                    <jats:sub>2<\/jats:sub>\n                    PbBr\n                    <jats:sub>4<\/jats:sub>\n                    shows among the largest tilt angle differences (often termed ) reported, 14\u00b0\u201315\u00b0, indicating strong inversion symmetry\u2010breaking, which enables its chiral emission. A large resulting Dresselhaus spin\u2010splitting effect is found. The lowest\u2010energy optical transitions involve the perovskite only and are polarized within the layer. This work furthers understanding of structure\u2010property relations with applications to optoelectronics and spintronics.\n                  <\/jats:p>","DOI":"10.1002\/cphc.202500423","type":"journal-article","created":{"date-parts":[[2025,10,28]],"date-time":"2025-10-28T11:25:42Z","timestamp":1761650742000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Computational and Experimental Investigation of Chiral and Achiral Two\u2010Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties"],"prefix":"10.1002","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2389-7992","authenticated-orcid":false,"given":"Md Mehdi","family":"Masud","sequence":"first","affiliation":[{"name":"Department of Physics University of California, Merced  Merced CA 95343 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-0335-1387","authenticated-orcid":false,"given":"Jarek","family":"Viera","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry Florida State University  Tallahassee FL 32306 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7545-2069","authenticated-orcid":false,"given":"Azza","family":"Ben\u2010Akacha","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry Florida State University  Tallahassee FL 32306 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1573-8019","authenticated-orcid":false,"given":"Biwu","family":"Ma","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry Florida State University  Tallahassee FL 32306 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2426-5532","authenticated-orcid":false,"given":"David A.","family":"Strubbe","sequence":"additional","affiliation":[{"name":"Department of Physics University of California, Merced  Merced CA 95343 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,10,27]]},"reference":[{"key":"e_1_2_8_2_1","first-page":"46643","volume":"7","author":"Miura Y. 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